Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 5Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 3Reference: 3Target: 17Links: 42
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13919
- Core Entity Id
- 18640
- Source Entity Count
- 1
- Preferred Name
- Catechin
- Name En
- Pubchem Id
- 107957
- Smiles Canonical
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
- Molecular Formula
- C15H14O6
- Molecular Weight
- 290.2710
- Inchikey
- OFUMQWOJBVNKLR-NQQJLSKUSA-N
- Inchi
- InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
- Isomeric Smiles
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
- Cas Id
- 7295-85-4
- Ob Score
- 17.8267
- Mol Logp
- 1.5461
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5100
- Polar Surface Area
- 110.3800
- Molecular Volume
- 204.7700
- Alogp
- 2.0210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Catechin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Epicatechin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Catechins
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cianidanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ent-Epicatechin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-catechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-catechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-epicatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-epicatechin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Catechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)epicatechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(－)-Epicatechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catechins
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catechins
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catechins
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cianidanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ent-Epicatechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ent-epicatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ent-epicatechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epicatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-(-)-epicatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-(-)-epicatechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
catechin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
catechin c;epicatechin;alpha-catechin;(-)epicatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ent-Epicatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
l-epicatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
南投秋海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
槟榔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛果槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沙棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白蘝;金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
草果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
野山楂;孩儿茶;窄叶半枫荷;掌叶大黄;脏辫大黄;唐古特大黄;山楂;山里红;白果叶(银杏叶);白果叶;大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鹤草芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NAN TOU QIU HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rumex nepalensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YE SHAN ZHA;HAI ER CHA;ZHAI YE BAN FENG HE;ZHANG YE DA HUANG;ZANG BIAN DA HUANG;TANG GU TE DA HUANG;SHAN ZHA;SHAN LI HONG;BAI GUO YE;DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Agrimonia pilosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ampelopsis japonica;Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Areca catechu
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nantou Begonia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nikoo Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nippon Hawthorn;Cutechu;Lanceleaf Wingseedtree;Sorrel Rhubarb;Austral Rhubarb;Tangut Rhubarb;Chinese Hawthorn;Red Fruit;Ginkgo Leaf;Medicinal Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Portulaca oleracea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis;Nelumbo nucifera Gaertn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
sea-buckthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Catechin hydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-Epicatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-epicatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-epicatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-) trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+/-)-Catechin hydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Catechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Catechin, >=97% (HPLC), from green tea
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Catechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Catechol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Catechol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epicatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-trans-3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-(-)-Epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-pyran-3,5,7-triol, 3,3',4',5,7-Pentahydroxyflavan, (-)-Cyanidanol-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-benzopyran-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-catechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2s,3r)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s,3r)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2s,3r)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(−)-cis-3,3′,4′,5,7-Pentahydroxyflavane
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha. Catechin
Role
alias
Source
TCMBank
Preferred
No
Name
13392-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
13392-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
154-23-4
Role
alias
Source
HERB_v2
Preferred
No
Name
154-23-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
17334-50-8
Role
alias
Source
HERB_v2
Preferred
No
Name
17334-50-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
17334-50-8
Role
alias
Source
TCMBank
Preferred
No
Name
17334-50-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
18829-70-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
18829-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18829-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2S-trans)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2545-08-6
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
35323-91-2
Role
alias
Source
TCMBank
Preferred
No
Name
35323-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
35323-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
39263_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
490-46-0
Role
alias
Source
TCMBank
Preferred
No
Name
490-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
490-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
525952_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
7295-85-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7295-85-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
7295-85-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L2JDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L5SMJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L5SMJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7ABJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_001106
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001347
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026330
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-11645
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK515763
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS027446338
Role
alias
Source
SymMap_v2
Preferred
No
Name
AmbotzLS-1196
Role
alias
Source
SymMap_v2
Preferred
No
Name
BCBcMAP01_000008
Role
alias
Source
SymMap_v2
Preferred
No
Name
BCBcMAP01_000224
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50236527
Role
alias
Source
SymMap_v2
Preferred
No
Name
BSPBio_001626
Role
alias
Source
TCMBank
Preferred
No
Name
C09727
Role
alias
Source
TCMBank
Preferred
No
Name
C09728
Role
alias
Source
TCMBank
Preferred
No
Name
C14079
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-154-23-4
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-7295-85-4
Role
alias
Source
TCMBank
Preferred
No
Name
CATECHIN, ALPHA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CATECHIN, ALPHA
Role
alias
Source
SymMap_v2
Preferred
No
Name
CATECHIN, ALPHA
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7097
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:23053
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:23053
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28466
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:33992
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL200715
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL200715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL200715
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4D9754
Role
alias
Source
SymMap_v2
Preferred
No
Name
Catechin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin l-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin l-form
Role
alias
Source
SymMap_v2
Preferred
No
Name
Catechin l-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catergen
Role
alias
Source
HERB_v2
Preferred
No
Name
Catergen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cianidanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cianidanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cianidanol, (-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cianidol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cianidol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D07QJJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
DEXEPICATECHIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEXEPICATECHIN
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40172174
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_006363
Role
alias
Source
TCMBank
Preferred
No
Name
E1753_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
E4018_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
EE68D890-72E6-4BA1-9AD2-038C19D48620
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 207-710-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 242-611-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epicatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
FHB0GX3D44
Role
alias
Source
itcmdb_public
Preferred
No
Name
FHB0GX3D44
Role
alias
Source
HERB_v2
Preferred
No
Name
FHB0GX3D44
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0604384
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-012129
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio1_001307
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000639
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003207
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005775
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001126
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001538
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000639
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001811
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Epicatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Epicatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
L-Epicatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
LD6B6TT8Q5
Role
alias
Source
itcmdb_public
Preferred
No
Name
LD6B6TT8Q5
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-C-1251
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00135997
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-935-517
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00015215-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016415-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016415-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-81161
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-81162
Role
alias
Source
TCMBank
Preferred
No
Name
NSC81161
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC81162
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC81746
Role
alias
Source
SymMap_v2
Preferred
No
Name
Oprea1_209947
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_203
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13350313
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL13350313
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL166733
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDCCGMLS-0066927.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000115
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000325
Role
alias
Source
SymMap_v2
Preferred
No
Name
SPBio_000769
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210206
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-16439
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000267
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000675
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000243
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000949
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000929
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000159
Role
alias
Source
TCMBank
Preferred
No
Name
TR-031373
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-5J4Y243W61 component PFTAWBLQPZVEMU-HIFRSBDPSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-FHB0GX3D44
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB004049
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC00119978
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00119988
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC119985
Role
alias
Source
SymMap_v2
Preferred
No
Name
d-Epicatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Epicatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Catechol
Role
alias
Source
TCMBank
Preferred
No
Name
epi-Catechol
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Acacatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Acacatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Acacatechin
Role
alias
Source
TCMBank
Preferred
No
Name
莲子
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
18.驱虫药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10);3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal; secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Catechin(-)-EpicatechinCatechinsCianidanolEnt-Epicatechin(+)-catechin(+)-epicatechin(-)epicatechin(－)-EpicatechinEpicatechinL-(-)-epicatechincatechin c;epicatechin;alpha-catechin;(-)epicatechinl-epicatechin南投秋海棠槟榔毛果槭沙棘白蘝;金荞麦羊蹄草果野山楂;孩儿茶;窄叶半枫荷;掌叶大黄;脏辫大黄;唐古特大黄;山楂;山里红;白果叶(银杏叶);白果叶;大黄马齿苋鹤草芽黄芩MAO GUO QINAN TOU QIU HAI TANGNelumbo nucifera GaertnRumex nepalensisYE SHAN ZHA;HAI ER CHA;ZHAI YE BAN FENG HE;ZHANG YE DA HUANG;ZANG BIAN DA HUANG;TANG GU TE DA HUANG;SHAN ZHA;SHAN LI HONG;BAI GUO YE;DA HUANGAgrimonia pilosaAmomum tsao-ko CrevostAmpelopsis japonica;Fagopyrum dibotrysAreca catechuNantou Begonia*Nikoo MapleNippon Hawthorn;Cutechu;Lanceleaf Wingseedtree;Sorrel Rhubarb;Austral Rhubarb;Tangut Rhubarb;Chinese Hawthorn;Red Fruit;Ginkgo Leaf;Medicinal RhubarbPortulaca oleraceaScutellaria baicalensis;Nelumbo nucifera GaertnYANG TIsea-buckthorn( inverted exclamation markA)-Catechin hydrate(+)-epicatechol(+/-) trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(+/-)-Catechin hydrate(-)-(2R:3R)-5,7,3',4'-Tetrahydroxyflavan-3-ol(-)-Catechin, >=97% (HPLC), from green tea(-)-Catechol(-)-trans-3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane(2R,3R)-(-)-Epicatechin(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-pyran-3,5,7-triol, 3,3',4',5,7-Pentahydroxyflavan, (-)-Cyanidanol-3(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-benzopyran-3,5,7-triol(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2S,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol(2S,3R)-catechin(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol(2S-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2s,3r)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol(3R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL(3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(−)-cis-3,3′,4′,5,7-Pentahydroxyflavane.alpha. Catechin13392-26-2154-23-417334-50-818829-70-41H-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)-2-(3,4-Dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2S-trans)2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,5,7-triol2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol2545-08-62H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R)-2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)- (9CI)2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S-cis)-2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-cis)-35323-91-239263_FLUKA490-46-0525952_ALDRICH7295-85-4AC1L2JDEAC1L5SMJAC1Q7ABJACon1_001106AIDS-001347AIDS026330AJ-11645AK515763AKOS027446338AmbotzLS-1196BCBcMAP01_000008BCBcMAP01_000224BDBM50236527BSPBio_001626C09727C09728C14079CAS-154-23-4CAS-7295-85-4CATECHIN, ALPHACCRIS 7097CHEBI:23053CHEBI:28466CHEBI:33992CHEMBL200715CTK4D9754Catechin CCatechin l-formCatechinic acidCatechuic acidCatergenCianidanol, (-)-CianidolCyanidanolD-CatechinD07QJJDEXEPICATECHINDTXSID40172174DivK1c_006363E1753_SIGMAE4018_SIGMAEE68D890-72E6-4BA1-9AD2-038C19D48620EINECS 207-710-1EINECS 242-611-7FHB0GX3D44FT-0604384J-012129KBio1_001307KBio2_000639KBio2_003207KBio2_005775KBio3_001126KBioGR_001538KBioSS_000639KS-00001811LD6B6TT8Q5Lopac-C-1251MFCD00135997MolPort-003-935-517NCGC00015215-01NCGC00016415-01NCGC00016415-02NSC-81161NSC-81162NSC81161NSC81162NSC81746Oprea1_209947Prestwick_203SCHEMBL13350313SCHEMBL166733SDCCGMLS-0066927.P001SMP1_000115SMP1_000325SPBio_000769SPECTRUM210206STOCK1N-16439SpecPlus_000267Spectrum2_000675Spectrum3_000243Spectrum4_000949Spectrum5_000929Spectrum_000159TR-031373UNII-5J4Y243W61 component PFTAWBLQPZVEMU-HIFRSBDPSA-NUNII-FHB0GX3D44ZB004049ZINC00119978ZINC00119988ZINC119985d-Epicatechinepi-Catecholl-Acacatechin莲子16.化湿药(9-9)18.驱虫药(9-9)2.清热药(64-64)2.清热药(64-64);14.收涩药(17-17)7.止血药(25-26)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinaldampness-resolving medicinalheat-clearing medicinalheat-clearing medicinal;astringent medicinalhemostatic medicinalworm-expelling medicinal1.凉血止血药(8-9)1.温化寒痰药(8-8)2.清热燥湿药(10-10);3.固精缩尿止带药(6-6)3.清热解毒药(30-30)blood-cooling hemostatic medicinalcold-phlegm resolving and warming medicinalheat-clearing and dampness-drying medicinal; secure essence, reduce urination and check vaginal dischargeheat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
154-23-42545-08-635323-91-2490-46-07295-85-4
Hit
C0114C1220C1241
Herb
HBIN015443HBIN019918HBIN019919HBIN019921HBIN019937HBIN019946HBIN025185HBIN025287HBIN025288HBIN025289HBIN025290HBIN032934HBIN032935
Npass
NPC126029NPC15658NPC157410NPC219876NPC238254NPC261619NPC61477
Tcmid
2304823057232482353724882249273308330933562337063408934492344933595136192361933665338747387484000068526853
Tcmsp
MOL000073MOL000096MOL000492MOL005836MOL006505
Sym Map
SMIT00235SMIT00352SMIT00388SMIT00402SMIT01398SMIT01793SMIT02751SMIT15250SMIT18729SMIT19681SMIT19912SMIT22849SMIT22946
Tcm Id
1159511596115971159811599117741216112162121631216414784147851479814799170851741317414174151741619036193422132530324604514158475848694698429908
Pub Chem
10795712031230950918223225553872276731609064
Tcmbank
TCMBANKIN002642TCMBANKIN003193TCMBANKIN016061TCMBANKIN018125TCMBANKIN027187TCMBANKIN033195TCMBANKIN036050TCMBANKIN036244TCMBANKIN037226TCMBANKIN037679TCMBANKIN038321TCMBANKIN047999TCMBANKIN050568TCMBANKIN052577TCMBANKIN053360TCMBANKIN054412TCMBANKIN055404TCMBANKIN057718TCMBANKIN057833TCMBANKIN058520
Etcm Ingredient
(+)-Catechin(+)-epicatechin(-)-Catechin(-)-Epicatechincatechin
Itcmdb Generated
ITX-INGREDIENT-193EAD3CC870ITX-INGREDIENT-1C26C4B220ADITX-INGREDIENT-258FADFA9DDEITX-INGREDIENT-2C23FF9C67C3ITX-INGREDIENT-34DC97B2A60CITX-INGREDIENT-4093E1490F3AITX-INGREDIENT-534ABA83DD9CITX-INGREDIENT-5D88B6B7CF82ITX-INGREDIENT-5FF20280D351ITX-INGREDIENT-6D0711AAAA73ITX-INGREDIENT-8B57F22D10C0ITX-INGREDIENT-8B98E313ABB3ITX-INGREDIENT-9690DB6238E4ITX-INGREDIENT-96B12A0B9C47ITX-INGREDIENT-9E5ABB544836ITX-INGREDIENT-A6A76C9C3479ITX-INGREDIENT-B9FDB941CAD4ITX-INGREDIENT-C005F98008D7ITX-INGREDIENT-DB2CB3E8ADADITX-INGREDIENT-E4511984BDD9ITX-INGREDIENT-F06C46ABC83FITX-INGREDIENT-F21A08E45AA3ITX-INGREDIENT-FDEC2E4FBDA0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.196153.368043.53479
Jx
1.49991.927661.9935
Jy
1.570512.020782.08955
Bic
0.600880.651360.6933
Cic
1.024271.196161.85752
Phi
3.340653.49927.1913
Sic
0.655520.727660.7668
Log D
1.4341.8891.8972.012.0172.414
Sc 0
2142
Sc 1
2347
Sc 2
3472
Type
Blood ingredientsBlood ingredients,Other ingredientsBlood ingredients,Other ingredients,Metabolic ingredientsBlood ingredients,Other ingredients,QC ingredientsOther ingredientsQC ingredients
Alog P
2.0212.0663.565
Chi 0
15.145930.0323
Chi 1
19.93859.95239
Chi 2
19.49069.61803
In Ch I
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Mol Wt
290.271
Pmi X
100.719104.479104.593105.907106.003117.964118.931897.33195.00695.007895.1402
Cas Id
7295-85-4
Energy
126.832.7732.9332.9732.9833.1833.3434.3334.634.6534.93
Sc 3 C
209
Sc 3 P
10245
Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@]1([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])Oc(c([H])c(O[H])c([H])c3O[H])c3C([H])([H])[C@@]1([H])O[H][C@]1([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])Oc(c([H])c(O[H])c([H])c3O[H])c3C([H])([H])[C@]1(O[H])[H]c1(O[H])c([C@@]2([H])c(c(O[H])c([H])c(O[H])c3[H])c3O[C@]([H])(c4c([H])c([H])c(O[H])c(O[H])c4[H])[C@]2([H])O[H])c(O[C@@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@]([H])(O[H])C6([H])[H])c6c(O[H])c1[H]c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[H])C3([H])[H])c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@@]([H])(O[H])C3([H])[H])c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])C3([H])[H])c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])C3([H])[H])c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])C3([H])[H])c3c(O[H])c1[H]c1([H])c(O[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])C3([H])[H])c3c(O[H])c([H])c1O[H]c1([H])c(O[H])c(C([H])([H])[C@]([H])(O[H])[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[H]c1([H])c(O[H])c2c(O[C@]([H])(c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@]([H])(O[H])C2([H])[H])c([H])c1O[H]
Zagreb
114238
37 Flag
37
Chi 3 C
1.836983.7444
Chi 3 P
17.01058.00967
Chi V 0
10.738210.892921.5786
Chi V 1
12.80956.126126.36899
Chi V 2
10.32584.699734.99966
C Count
1530
Kappa 1
15.87931.9611
Kappa 2
12.65436.24567
Kappa 3
3.25.99769
Mol Log P
1.546100000000001
N Count
0
O Count
126
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
144.21372.85274.743
Chi 3 Ch
0
Dipole X
-0.9688-1.00298-1.695830.063980.353540.457680.458250.822821.169681.588941.62474
Dipole Y
-0.08987-0.50167-5.0270.071310.548220.680540.680580.797661.023111.428671.6832
Dipole Z
-0.13175-0.52384-0.53147-0.57408-0.577-2.06745-2.07325-2.073470.000382.061772.07278
Iac Mean
1.488821.492791.49491
In Ch Ikey
PFTAWBLQPZVEMU-DZGCQCFKSA-NPFTAWBLQPZVEMU-HIFRSBDPSA-NPFTAWBLQPZVEMU-UHFFFAOYSA-NPFTAWBLQPZVEMU-UKRRQHHQSA-NPFTAWBLQPZVEMU-ZFWWWQNUSA-N
Is Chiral
0
Ob Score
17.8266607617.82728.934767728.93476828.93548.95984148.9598411448.9649.67649.676386854.82654.82643405
Suppress
0
Tcm Name
南投秋海棠槟榔毛果槭沙棘白蘝;金荞麦羊蹄花茶镳草果野山楂;孩儿茶;窄叶半枫荷;掌叶大黄;脏辫大黄;唐古特大黄;山楂;山里红;白果叶(银杏叶);白果叶;大黄钩藤马齿苋鹤草芽黄芩
Chi V 3 C
0.628920.685171.4724
Chi V 3 P
3.226143.514867.67349
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766768.077
E Adj Mag
1032.47413.947
Hba Count
12
Hbd Count
105
Iac Total
101.5149.332352.1088
Jurs Rasa
0.452230.470480.473290.474650.474870.475550.477010.478670.48040.480630.48474
Jurs Rncg
0.085350.164150.17059
Jurs Rncs
3.072745.958816.068486.105036.141596.178156.261496.324386.47061
Jurs Rpcg
0.081190.163130.17236
Jurs Rpcs
0.411821.26081.706861.748491.790121.873391.915022.03991
Jurs Rpsa
0.515250.519360.519590.521320.522980.524440.525120.525340.52670.529510.54776
Jurs Sasa
449.472449.578451.136451.237452.367454.276454.49454.622456.228457.898693.227
Jurs Tasa
212.302212.785213.751214.717215.2216.649217.615218.34221.963313.501
Jurs Tpsa
235.722235.936236.15236.793237.007237.65238.936239.579379.726
Num Atoms
2142
Num Bonds
2347
Num Rings
36
Shadow Xy
146.77475.254675.315275.317475.41775.437478.517978.661378.6778.794279.1327
Shadow Xz
38.970541.777741.877542.384942.397245.976746.158846.160546.374446.614563.0309
Shadow Yz
21.747325.182525.302827.166327.274827.275627.417127.817128.456428.607656.4094
Shadow Nu
2.568782.578142.579012.581863.071853.203423.229173.253973.254254.08354
Tcm Name2
HUA CHA BIAOMAO GUO QINAN TOU QIU HAI TANGNelumbo nucifera GaertnRumex nepalensisUncaria sinensisYE SHAN ZHA;HAI ER CHA;ZHAI YE BAN FENG HE;ZHANG YE DA HUANG;ZANG BIAN DA HUANG;TANG GU TE DA HUANG;SHAN ZHA;SHAN LI HONG;BAI GUO YE;DA HUANG
V Adj Equ
212.785529.558
V Adj Mag
254.084616.131
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria sinensis/structure/3D/catechin.mol2/TCM_database/16.化湿药(9-9)/草果/Structure/(+)-epicatechin.mol2/TCM_database/16.化湿药(9-9)/草果/Structure/(-)-catechin.mol2/TCM_database/18.驱虫药(9-9)/槟榔/Structure/3D/epicatechin.mol2/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/Catechin.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/catechin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白蘝/structure/(-)-epicatechin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/马齿苋/structure/(+)-catechin.mol2/TCM_database/2003_3d_all/2728.mol2/TCM_database/2007_3d_all/03308.mol2/TCM_database/2007_3d_all/03309.mol2/TCM_database/2007_3d_all/06853.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex nepalensis/Structure/(-)-epicatechin.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/(-)-epicatechin.mol2
Reference
1, 2, 6, 612, 2536, 4186, 4304, 4329, 4378, 4461, 4514, 5038, 5232, 5375, 5390, 5341, 5501, 55082, 6, 433, 660, 4711, 537542676, 658, 661, 1521, 3028, 3066, 3094, 4304, 4329, 4378, 4461, 5319, 5341, 5375, 5390, 5491, 5508
Chi V 3 Ch
0
Dipole Mag
1.379231.384421.777131.81321.920042.22632.229262.229772.679972.688985.02913
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
105.36248.09948.297
Es Sum Ss O
12.1075.5035.624
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.901814.150528.5164
Kappa 2 Am
10.59165.046375.19297
Kappa 3 Am
2.472152.559374.84412
Num Hdonors
5
Num Chains
136
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
36
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.7776.4596.666
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.044-3.3230.305
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.0450
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.271-279.921-283.295-283.891-284-284.241-284.748-285.421-287.003-290.762-437.692
Jurs Dpsa 3
150.77393.628293.657193.846293.874593.908793.952694.104994.124494.259595.5241
Jurs Fnsa 1
0.809440.810110.810470.811380.812850.8140.814730.815650.815690.815730.82225
Jurs Fnsa 2
-1.78568-1.85025-1.85108-1.85317-1.85651-1.85914-1.8608-1.8629-1.86308-1.87799-3.72363
Jurs Fnsa 3
-0.19329-0.19453-0.19481-0.195-0.19517-0.19603-0.19608-0.19624-0.19657-0.19665-0.20395
Jurs Fpsa 1
0.177740.184260.18430.184340.185260.185990.187140.188610.189520.189880.19055
Jurs Fpsa 2
0.119070.123440.12350.124110.12460.125370.126350.126960.127210.134830.2635
Jurs Fpsa 3
0.011520.011960.011990.012010.012270.012310.012330.012340.012610.012720.01355
Jurs Pnsa 1
364.697365.254366.734368.557369.258369.761369.956370.813370.949565.46
Jurs Pnsa 2
-2581.32-805.763-832.945-837.599-841.763-843.364-844.513-844.956-846.914-847.225
Jurs Pnsa 3
-141.38-88.0643-88.2036-88.3704-88.4078-88.4574-88.4956-88.5033-88.65-88.674-89.7166
Jurs Ppsa 1
127.76780.186782.843583.809684.534284.775785.017285.983386.466486.9494
Jurs Ppsa 3
5.199695.438435.454865.456975.538385.563835.585565.62115.670925.807539.39349
Jurs Wnsa 1
163.921164.816164.875166.723167.348167.745168.141168.58168.695169.857391.992
Jurs Wnsa 2
-1789.44-363.59-374.386-376.566-380.786-382.213-383.119-384.024-385.026-385.29-387.943
Jurs Wnsa 3
-39.6451-39.7293-39.7379-39.9063-40.1132-40.1804-40.2014-40.3023-40.5255-40.9312-98.0083
Jurs Wpsa 1
36.175137.244637.912738.101738.104338.419938.621238.798939.448439.81488.5718
Jurs Wpsa 3
2.345762.471712.478972.47992.489932.510612.526722.548922.573892.649556.51182
Num Pi Bonds
0
Tcm Name En
Agrimonia pilosaAmomum tsao-ko CrevostAmpelopsis japonica;Fagopyrum dibotrysAreca catechuChina Winterberry CurrantGambir plant (uncaria)Nantou Begonia*Nikoo MapleNippon Hawthorn;Cutechu;Lanceleaf Wingseedtree;Sorrel Rhubarb;Austral Rhubarb;Tangut Rhubarb;Chinese Hawthorn;Red Fruit;Ginkgo Leaf;Medicinal RhubarbPortulaca oleraceaScutellaria baicalensis;Nelumbo nucifera GaertnYANG TIsea-buckthorn
Level1 Name
12.平肝息风药(15-15)16.化湿药(9-9)18.驱虫药(9-9)2.清热药(64-64)2.清热药(64-64);14.收涩药(17-17)7.止血药(25-26)9.化痰止咳平喘药(34-34)
Level2 Name
1.凉血止血药(8-9)1.温化寒痰药(8-8)2.息风止痉药(8-8)2.清热燥湿药(10-10);3.固精缩尿止带药(6-6)3.清热解毒药(30-30)
Admet Psa 2 D
113.007226.015
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
105
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.1770.0260.146
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.707-6.5810
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
126
Num H Donors
105
Admet Alog P98
2.0212.0663.565
Admet Ext Ppb
-4.87709-8.41771-8.50026
Drug Likeness
0.51
Es Count Aa Ch
59
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
157
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
02
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
121426
Num Ring Bonds
1734
Organic Count
2142
Rad Of Gyration
2.857032.881843.27383.305123.307083.307093.308143.328243.336193.409283.91238
Shadow Xyfrac
0.544590.639930.644440.68540.687160.691850.693920.695470.701590.70271
Shadow Xzfrac
0.624790.628010.638750.641430.649220.71870.719360.727930.72990.82539
Shadow Yzfrac
0.642950.652420.655270.665760.672990.722940.725250.726260.78048
Strain Energy
107.6231.831.931.9132.0632.532.5532.7932.8332.84
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
025
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
288.063290.079578.142
Molecular Sasa
449.836451.983750.526
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.656413.659413.693613.697713.746913.767913.768113.770213.773813.885317.2695
Shadow Ylength
15.60627.793937.796977.797078.012288.039928.194488.232038.284658.914698.98259
Shadow Zlength
3.40034.224644.231434.240584.263995.305385.316285.338435.338535.34255.62182
Level1 Name En
cough-suppressing and panting-calming medicinaldampness-resolving medicinalheat-clearing medicinalheat-clearing medicinal;astringent medicinalhemostatic medicinalliver-pacifying and wind-extinguishing medicinalworm-expelling medicinal
Level2 Name En
blood-cooling hemostatic medicinalcold-phlegm resolving and warming medicinalextinguish wind to arrest convulsionsheat-clearing and dampness-drying medicinal; secure essence, reduce urination and check vaginal dischargeheat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Molecular Savol
400.661400.977667.87
Molecule Weight
288.32290.29
Num Atom Classes
2142
Num Bridge Bonds
0
Num H Acceptors
126
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.223571-0.9421022.33259
Admet Solubility
-2.445-2.492-7.591
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
Cianidanol(+)-catechin154-23-4Catechuic acidCyanidanolCatechinic acidD-CatechinCatergenCianidol
Minimized Energy
0.270.511.071.121.131.8119.182.382.43
Molecular Weight
290.080
Molecular Volume
204.77214.03214.71215.4215.74216.08217.46219.17428.06
Molecular Weight
288.252290.268290.27290.27 g/mol578.52
Molecule Formula
C15H14O4C15H14O6
Num Macro Chains
0
Molecular Formula
C15H14O6
Molecular Formula
C15H12O6C15H14O6C30H26O12
Molecular Formula
C15H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
1224
Num Aromatic Rings
24
Num Explicit Atoms
2142
Num Explicit Bonds
2347
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
24
Num Rotatable Bonds
13
Molecular Polar Sasa
200.19383.728
Num Bridge Head Atoms
0
Num Chain Assemblies
136
Num Meso Stereo Atoms
0
Molecular Solubility
-1.481-1.494-2.507
Admet Ext Hepatotoxic
-1.360560.1377460.483876
Admet Unknown Alog P98
0
Molecular Surface Area
262.33265.78510.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
105
Num Pseudo Stereo Atoms
0
Admet Absorption Level
03
Admet Solubility Level
13
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
126
Molecular Polar Surface Area
110.38220.75
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.4420.4450.511
Admet Ext Ppb Applicability#Md
10.795110.865515.5021
Fda Maximum Daily Dose (Fdamdd)
0.0820.0960.1360.146
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.158714.625217.5304
Admet Ext Ppb Applicability#Mdpvalue
00.5570320.593435
Molecular Fractional Polar Surface Area
0.4150.420.432
Admet Ext Hepatotoxic Applicability#Md
11.19499.336239.7628
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.0000050.0164135e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0032730.1456980.297696
Quantitative Estimate Of Drug Likeness（Qed）
0.510