Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 19Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46894
- Core Entity Id
- 89905
- Source Entity Count
- 1
- Preferred Name
- Catechin gallate
- Name En
- Pubchem Id
- 107905
- Smiles Canonical
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Molecular Formula
- C22H18O10
- Molecular Weight
- 442.3760
- Inchikey
- LSHVYAFMTMFKBA-PZJWPPBQSA-N
- Inchi
- InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
- Cas Id
- Ob Score
- 17.8859
- Mol Logp
- 2.5276
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2350
- Polar Surface Area
- 177.1400
- Molecular Volume
- 320.3600
- Alogp
- 3.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Epicatechin-3-O-Gallate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Epicatechin-3-Gallate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-catechin gallate table
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-catechin gallate table
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-epicatechin-3-O-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Catechin Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Epicatechin gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-epicatechin 3-O-gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-epicatechin gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-epicatechin gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-epicatechin gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-epicatechin-3-gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(−)-Epicatechin-3-O-Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Catechin gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catechin gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epicatechin Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epicatechin-3-Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Epicatechin Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-epicatechin gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-epicatechin gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
catechin gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
掌叶大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白蘝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茶叶;大黄;桃根;唐古特大黄;掌叶大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE;DA HUANG;TAO GEN;TANG GU TE DA HUANG;ZHANG YE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rumex nepalensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHANG YE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ampelopsis japonica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Tea;Medicinal Rhubarb ;Peach Root ;Tangut Rhubarb ;Sorrel Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sorrel Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)- Catechin gallate table
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Catechin 3-Gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Catechin 3-Gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Catechin gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Catechin gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epicatechin gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epicatechin gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Epicatechin gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Epicatechin gallate, >=98% (HPLC), from green tea
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epicatechin gallate, >=98% (HPLC), from green tea
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Epicatechin-3-O-gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Epicatechin-3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Epicatechin-3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epicatechin-3-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epicatechin-3-gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Epicatechin-3-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-cis-3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane 3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-cis-3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane 3-gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-epicatechin gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-epicatechin-3-o-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis-3,3′,4′,5,7-Pentahydroxyflavane 3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
1257-08-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
1257-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1257-08-5
Role
alias
Source
TCMBank
Preferred
No
Name
1257-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2.57E+87
Role
alias
Source
TCMBank
Preferred
No
Name
25615-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
25615-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2570000000000000134225335597902316713679592550690519836661555333411788428400790048079872
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxybenzoic Acid (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl Ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,4,5-Trihydroxybenzoic Acid (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl Ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-Gallate(-)-Epicatechol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Gallate(-)-Epicatechol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Galloyl-(-)-epicatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Galloyl-(-)-epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
3-Galloyl-(2R,3R)-(-)-Epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
3-Galloyl-(2R,3R)-(-)-Epicatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-O-Galloylepicatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-O-Galloylepicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
7-o-galloyl- (+) -catechin
Role
alias
Source
TCMBank
Preferred
No
Name
78OW2GLG8Q
Role
alias
Source
HERB_v2
Preferred
No
Name
78OW2GLG8Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
863-03-6
Role
alias
Source
TCMBank
Preferred
No
Name
92587OVD8Z
Role
alias
Source
TCMBank
Preferred
No
Name
92587OVD8Z
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB0017581
Role
alias
Source
TCMBank
Preferred
No
Name
AB0017581
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-6037
Role
alias
Source
TCMBank
Preferred
No
Name
AC-6037
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L32YN
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L32YN
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5X10
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5X10
Role
alias
Source
SymMap_v2
Preferred
No
Name
AIDS-231457
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS000675
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-47571
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-47571
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965216
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965216
Role
alias
Source
SymMap_v2
Preferred
No
Name
AM84365
Role
alias
Source
SymMap_v2
Preferred
No
Name
AM84365
Role
alias
Source
TCMBank
Preferred
No
Name
AN-48941
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-48941
Role
alias
Source
TCMBank
Preferred
No
Name
AS-15722
Role
alias
Source
TCMBank
Preferred
No
Name
AS-15722
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8001457
Role
alias
Source
TCMBank
Preferred
No
Name
AX8001457
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50153015
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50153015
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRD-K50660797-001-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K50660797-001-01-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
BSPBio_001632
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001632
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-22380
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-22380
Role
alias
Source
TCMBank
Preferred
No
Name
C22H18O10
Role
alias
Source
TCMBank
Preferred
No
Name
C22H18O10
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCG-38376
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38376
Role
alias
Source
SymMap_v2
Preferred
No
Name
CE0014
Role
alias
Source
TCMBank
Preferred
No
Name
CE0014
Role
alias
Source
SymMap_v2
Preferred
No
Name
CG
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70255
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:70255
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:76132
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76132
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL36327
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL36327
Role
alias
Source
TCMBank
Preferred
No
Name
CS-3761
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-3761
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8E0233
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8E0233
Role
alias
Source
SymMap_v2
Preferred
No
Name
Catechin 3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin 3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006371
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_006371
Role
alias
Source
TCMBank
Preferred
No
Name
E0890
Role
alias
Source
SymMap_v2
Preferred
No
Name
E0890
Role
alias
Source
TCMBank
Preferred
No
Name
E3893_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
ECG
Role
alias
Source
SymMap_v2
Preferred
No
Name
ECG
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechin gallate, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechin gallate, primary pharmaceutical reference standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epicatechin-3-galloyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechol, 3-gallate, (-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epicatechol, 3-gallate, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechol, 3-gallate, (-)- (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epicatechol, 3-gallate, (-)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechol, gallate
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechol, gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicatechol, gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epicatechol, gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epicatechol, gallate (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechol, gallate (6CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N0002
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N0002
Role
alias
Source
TCMBank
Preferred
No
Name
KB-277863
Role
alias
Source
TCMBank
Preferred
No
Name
KB-277863
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio1_001315
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001315
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio2_000794
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000794
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio2_003362
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003362
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio2_005930
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005930
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBio3_001132
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001132
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBioGR_001980
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBioGR_001980
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000794
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000794
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Epicatechin gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Epicatechin gallate
Role
alias
Source
TCMBank
Preferred
No
Name
L-Epicatechin gallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Epicatechin gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020090
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12020090
Role
alias
Source
TCMBank
Preferred
No
Name
LS-38401
Role
alias
Source
TCMBank
Preferred
No
Name
LS-38401
Role
alias
Source
SymMap_v2
Preferred
No
Name
LSHVYAFMTMFKBA-TZIWHRDSSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
LSHVYAFMTMFKBA-TZIWHRDSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8110076741
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8110076741
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_000810
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_000810
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075936
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00075936
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-964
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-740-964
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179135-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179135-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-002326
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-002326
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 636594
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 636594
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200002
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q-200002
Role
alias
Source
TCMBank
Preferred
No
Name
Q429
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q429
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL39047
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL39047
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066549.P001
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDCCGMLS-0066549.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000029
Role
alias
Source
SymMap_v2
Preferred
No
Name
SPBio_000029
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210238
Role
alias
Source
SymMap_v2
Preferred
No
Name
SPECTRUM210238
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002675
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000002675
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002675-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002675-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24033389
Role
alias
Source
TCMBank
Preferred
No
Name
ST24033389
Role
alias
Source
SymMap_v2
Preferred
No
Name
SpecPlus_000275
Role
alias
Source
SymMap_v2
Preferred
No
Name
SpecPlus_000275
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000165
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000165
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum3_000246
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000246
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum4_001540
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001540
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum5_000080
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000080
Role
alias
Source
SymMap_v2
Preferred
No
Name
Spectrum_000314
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000314
Role
alias
Source
SymMap_v2
Preferred
No
Name
Teatannin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Teatannin
Role
alias
Source
HERB_v2
Preferred
No
Name
Teatannin
Role
alias
Source
TCMBank
Preferred
No
Name
Teatannin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-92587OVD8Z
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-92587OVD8Z
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3978503
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3978503
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
catechin gallate
Role
alias
Source
TCMBank
Preferred
No
Name
catechin-3 gallate
Role
alias
Source
TCMBank
Preferred
No
Name
epicatechin gallate (ECG)
Role
alias
Source
TCMBank
Preferred
No
Name
epicatechin gallate (ECG)
Role
alias
Source
SymMap_v2
Preferred
No
Name
epicatechin gallate, (2R-cis)-isomer
Role
alias
Source
SymMap_v2
Preferred
No
Name
epicatechin gallate, (2R-cis)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
epicatechin monogallate
Role
alias
Source
TCMBank
Preferred
No
Name
epicatechin monogallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
epicatechin monogallate
Role
alias
Source
HERB_v2
Preferred
No
Name
epicatechin monogallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
epicatechin-3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic 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
3.活血疗伤药(9-9)
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-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
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.
(?)-Epicatechin-3-O-GallateEpicatechin-3-Gallate(+)-catechin gallate table(+)-epicatechin-3-O-gallate(-)-Catechin Gallate(-)-Epicatechin gallate(-)-epicatechin 3-O-gallate(-)-epicatechin-3-gallate(−)-Epicatechin-3-O-GallateEpicatechin GallateL-Epicatechin Gallate儿茶掌叶大黄白蘝羊蹄茶叶;大黄;桃根;唐古特大黄;掌叶大黄金荞麦CHA YE;DA HUANG;TAO GEN;TANG GU TE DA HUANG;ZHANG YE DA HUANGRumex nepalensisZHANG YE DA HUANGAmpelopsis japonicaCommon Tea;Medicinal Rhubarb ;Peach Root ;Tangut Rhubarb ;Sorrel RhubarbER CHAFagopyrum dibotrysSorrel RhubarbYANG TI(+)- Catechin gallate table(+)-Catechin 3-Gallate(+)-Catechin gallate(-)-Epicatechin gallate, >=98% (HPLC), from green tea(-)-Epicatechin-3-O-gallate(-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate(-)-cis-3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane 3-gallate(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate(−)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate(−)-cis-3,3′,4′,5,7-Pentahydroxyflavane 3-gallate1257-08-52.57E+8725615-05-825700000000000001342253355979023167136795925506905198366615553334117884284007900480798723,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester3,4,5-Trihydroxybenzoic Acid (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl Ester3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester3,4,5-trihydroxybenzoic acid [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester3,4,5-trihydroxybenzoic acid [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl] ester3,4,5-trihydroxybenzoic acid [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] ester3-Gallate(-)-Epicatechol3-Galloyl-(-)-epicatechin3-Galloyl-(2R,3R)-(-)-Epicatechin3-O-Galloylepicatechin7-o-galloyl- (+) -catechin78OW2GLG8Q863-03-692587OVD8ZAB0017581AC-6037AC1L32YNAC1Q5X10AIDS-231457AIDS000675AJ-47571AKOS015965216AM84365AN-48941AS-15722AX8001457BDBM50153015BRD-K50660797-001-01-0BSPBio_001632Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl esterBenzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl esterBenzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl esterBenzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-C-22380C22H18O10CCG-38376CE0014CGCHEBI:70255CHEBI:76132CHEMBL36327CS-3761CTK8E0233Catechin 3-O-gallateDivK1c_006371E0890E3893_SIALECGEpicatechin gallate, primary pharmaceutical reference standardEpicatechin-3-galloyl esterEpicatechol, 3-gallate, (-)-Epicatechol, 3-gallate, (-)- (8CI)Epicatechol, gallateEpicatechol, gallate (6CI)HY-N0002KB-277863KBio1_001315KBio2_000794KBio2_003362KBio2_005930KBio3_001132KBioGR_001980KBioSS_000794LMPK12020090LS-38401LSHVYAFMTMFKBA-TZIWHRDSSA-NMCULE-8110076741MEGxp0_000810MFCD00075936MolPort-001-740-964NCGC00179135-01NP-002326NSC 636594Q-200002Q429SCHEMBL39047SDCCGMLS-0066549.P001SPBio_000029SPECTRUM210238SR-05000002675SR-05000002675-1ST24033389SpecPlus_000275Spectrum2_000165Spectrum3_000246Spectrum4_001540Spectrum5_000080Spectrum_000314TeatanninUNII-92587OVD8ZZINC3978503[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoate[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl] 3,4,5-trihydroxybenzoatecatechin-3 gallateepicatechin gallate (ECG)epicatechin gallate, (2R-cis)-isomerepicatechin monogallate2.清热药(64-64)7.止血药(25-26)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalheat-clearing medicinalhemostatic medicinal1.凉血止血药(8-9)3.活血疗伤药(9-9)3.清热解毒药(30-30)blood-activating trauma-curing medicinalblood-cooling hemostatic medicinalheat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1257-08-5863-03-6
Hit
C0045
Herb
HBIN013393HBIN019939HBIN019940HBIN019941HBIN025297HBIN025298HBIN025300HBIN025301HBIN025313HBIN025314HBIN032936
Npass
NPC114179NPC160512NPC289322NPC38779NPC68324
Tcmid
24267258033347835984390256863
Tcmsp
MOL005467MOL006504MOL006820
Sym Map
SMIT07219SMIT08110SMIT08382SMIT15252SMIT18569SMIT18968SMIT19913SMIT23797
Tcm Id
11600116011160211603116041216512166121671216812169121701261612617126181261912620126211708617087170881708917090213267427
Pub Chem
1079053671415276454641983565056
Tcmbank
TCMBANKIN006782TCMBANKIN023382TCMBANKIN035757TCMBANKIN039636TCMBANKIN048002TCMBANKIN055857TCMBANKIN058521
Etcm Ingredient
(+)-Catechin gallate(+)-epicatechin-3-O-gallate(-)-Epicatechin gallate(-)-Epicatechin-3-O-gallate(-)-catechin gallatecatechin gallateepicatechin-3-O-gallate
Itcmdb Generated
ITX-INGREDIENT-153E97B6D752ITX-INGREDIENT-1B597AD71E02ITX-INGREDIENT-2026A7E6F144ITX-INGREDIENT-350430E316F3ITX-INGREDIENT-35BF3B54DA7DITX-INGREDIENT-35F1BF002DC5ITX-INGREDIENT-3B5CE44A0DFAITX-INGREDIENT-4B51DF07D9EBITX-INGREDIENT-7660A86B4C6CITX-INGREDIENT-8C18CECE25D1ITX-INGREDIENT-945E56097825ITX-INGREDIENT-94FDBC469DE4ITX-INGREDIENT-B411D8DF0571ITX-INGREDIENT-D01854FF5A01ITX-INGREDIENT-DFC6F59744ADITX-INGREDIENT-E4FB6E4DA89CITX-INGREDIENT-F41A7F39B727
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.233043.44919
Jx
1.651361.68803
Jy
1.744171.78008
Bic
0.585310.62805
Cic
1.55081.81134
Phi
5.878846.11696
Sic
0.640910.68983
Log D
3.23.686
Sc 0
3233
Sc 1
3536
Sc 2
5254
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
3.3393.825
Chi 0
23.15424.0242
Chi 1
15.133915.5446
Chi 2
14.65915.1984
In Ch I
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
Mol Wt
442.3760000000002
Pmi X
473.869520.412533.176533.492585.461
Energy
58.9959.2359.3459.5373.08
Sc 3 C
1415
Sc 3 P
6972
Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)Oc1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])C4([H])[H])c4c(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])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)C4([H])[H])c4c(O[H])c1[H]c1([H])c(O[H])c([H])c(O[C@]([H])(c2c(C([H])([H])[H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])C4([H])[H])c4c1O[H]c12c(O[C@]([H])(c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])C1([H])[H])c([H])c(O[H])c([H])c2O[H]c12c(O[C@]([H])(c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@]([H])(OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)C1([H])[H])c([H])c(O[H])c([H])c2O[H]
Zagreb
174180
37 Flag
37
Chi 3 C
2.834173.03928
Chi 3 P
12.438712.8343
Chi V 0
16.258517.1811
Chi V 1
9.330269.330279.74693
Chi V 2
7.239177.68853
C Count
2223
Kappa 1
25.103726.0741
Kappa 2
10.31810.5459
Kappa 3
5.482045.55555
Mol Log P
2.527600000000003
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
107.258112.299
Chi 3 Ch
0
Dipole X
-0.67924-0.69133-1.96565-4.013533.66591
Dipole Y
-1.53084-2.954763.252774.263934.27438
Dipole Z
-2.63242-2.6404-2.660142.516592.67514
Iac Mean
1.507171.51614
In Ch Ikey
LSHVYAFMTMFKBA-PZJWPPBQSA-NLSHVYAFMTMFKBA-TZIWHRDSSA-N
Is Chiral
0
Ob Score
17.8858671217.8863.0098371623.009837; 53.56733; 17.8858673.0153.56733
Suppress
0
Tcm Name
儿茶掌叶大黄白蘝羊蹄茶叶;大黄;桃根;唐古特大黄;掌叶大黄金荞麦
Chi V 3 C
0.985991.11743
Chi V 3 P
5.058915.40065
Es Sum D O
12.70412.788
Es Sum T N
0
E Adj Equ
513.528536.307
E Adj Mag
696.846729.528
Hba Count
3
Hbd Count
7
Iac Total
75.807479.88
Jurs Rasa
0.399970.40020.401630.416120.41932
Jurs Rncg
0.100580.1012
Jurs Rncs
5.248395.259265.270085.291765.31345
Jurs Rpcg
0.213590.21368
Jurs Rpcs
1.341311.341851.39346
Jurs Rpsa
0.580670.583870.598360.599790.60002
Jurs Sasa
609.397624.386624.628630.822640.194
Jurs Tasa
249.738249.98253.361255.535266.403
Jurs Tpsa
353.862373.791374.648377.461
Num Atoms
3233
Num Bonds
3536
Num Rings
4
Shadow Xy
113.485113.785113.855113.989117.09
Shadow Xz
61.963762.768862.852963.0963.7353
Shadow Yz
45.890546.818747.179447.184252.1513
Shadow Nu
2.742022.744472.745422.749662.85291
Tcm Name2
CHA YE;DA HUANG;TAO GEN;TANG GU TE DA HUANG;ZHANG YE DA HUANGRumex nepalensisZHANG YE DA HUANG
V Adj Equ
368.406382.52
V Adj Mag
429.05444.235
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白蘝/structure/(-)-epicatechin gallate.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/(-)-epicatechin 3-O-gallate.mol2/TCM_database/2003_3d_all/2730.mol2/TCM_database/2007_3d_all/06864.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex nepalensis/Structure/(-)-epicatechin-3-O-gallate.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/儿茶/Strucrure/epicatechin-3-O-gallate.mol2
Reference
2, 6, 6602, 6, 660, 4329, 5390
Chi V 3 Ch
0
Dipole Mag
4.423345.037995.071375.089665.50933
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
68.24468.762
Es Sum Ss O
11.38211.518
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.174223.1391
Kappa 2 Am
8.483878.72376
Kappa 3 Am
4.340514.42985
Num Hdonors
7
Num Chains
1011
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.7738.064
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.545-3.132
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.971-0.974
Es Sum S Ch3
01.641
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-402.167-412.568-414.742-417.313-435.863
Jurs Dpsa 3
134.344141.226141.331141.415142.44
Jurs Fnsa 1
0.829970.830250.830760.832110.84041
Jurs Fnsa 2
-2.95827-2.95927-2.96112-2.96593-3.01401
Jurs Fnsa 3
-0.20437-0.20551-0.20975-0.21026-0.21029
Jurs Fpsa 1
0.159580.167880.169230.169740.17002
Jurs Fpsa 2
0.219080.230380.232230.232940.23332
Jurs Fpsa 3
0.015390.015920.015980.016060.01608
Jurs Pnsa 1
505.782518.598519.564524.068538.029
Jurs Pnsa 2
-1802.76-1848.44-1851.88-1867.93-1929.55
Jurs Pnsa 3
-124.541-131.283-131.347-131.562-132.309
Jurs Ppsa 1
102.166103.615104.822106.03106.755
Jurs Ppsa 3
10.13139.80279.853239.943819.98403
Jurs Wnsa 1
308.222323.931324.409330.593344.443
Jurs Wnsa 2
-1098.59-1154.59-1156.29-1178.33-1235.29
Jurs Wnsa 3
-75.895-81.9711-82.0433-83.4634-84.225
Jurs Wpsa 1
63.142565.405865.449666.229367.3431
Jurs Wpsa 3
5.973736.208776.23636.307986.39105
Num Pi Bonds
0
Tcm Name En
Ampelopsis japonicaCommon Tea;Medicinal Rhubarb ;Peach Root ;Tangut Rhubarb ;Sorrel Rhubarb ER CHAFagopyrum dibotrysSorrel RhubarbYANG TI
Level1 Name
2.清热药(64-64)7.止血药(25-26)8.活血化瘀药(33-33)
Level2 Name
1.凉血止血药(8-9)3.活血疗伤药(9-9)3.清热解毒药(30-30)
Admet Psa 2 D
180.869
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.047
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.079-2.089
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
3.3393.825
Admet Ext Ppb
-0.608066-5.29778
Drug Likeness
0.235
Es Count Aa Ch
67
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1112
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
01
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
10
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
23
Organic Count
3233
Rad Of Gyration
3.73233.764244.290914.291344.29509
Shadow Xyfrac
0.536130.545230.54780.55161
Shadow Xzfrac
0.608290.611380.613280.64761
Shadow Yzfrac
0.594470.617510.627990.628510.69282
Strain Energy
57.4357.8658.0858.6359.42
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
442.09456.106
Molecular Sasa
611.937631.432
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.671116.720216.816.801716.8809
Shadow Ylength
12.278412.284712.444912.539212.8816
Shadow Zlength
5.843536.092316.110476.119286.15636
Level1 Name En
blood-activating and stasis-resolving medicinalheat-clearing medicinalhemostatic medicinal
Level2 Name En
blood-activating trauma-curing medicinalblood-cooling hemostatic medicinalheat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)OC1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Molecular Savol
546.314562.227
Molecule Weight
442.4
Num Atom Classes
2930
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.9842640.617586
Admet Solubility
-5.538-5.978
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Herb Alias Names
(+)-Catechin 3-Gallate(+)-Catechin gallate25615-05-8Catechin gallate, (+)-Catechin-3-GallateCatechin 3-O-gallateCHEBI:7613278OW2GLG8QBenzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Minimized Energy
0.361.451.481.813.66
Molecular Weight
206.090442.090
Molecular Volume
320.36322.07322.76323.1340.59
Molecular Weight
442.372442.4 g/mol456.399
Molecule Formula
C22H18O10
Num Macro Chains
0
Molecular Formula
C12H14O3C22H18O10
Molecular Formula
C22H18O10C23H20O10
Molecular Formula
C22H18O10
Num Rotatable Bonds
3
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
3233
Num Explicit Bonds
3536
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
304.063
Num Bridge Head Atoms
0
Num Chain Assemblies
109
Num Meso Stereo Atoms
0
Molecular Solubility
-2.166-2.507
Admet Ext Hepatotoxic
-0.505699-1.96481
Admet Unknown Alog P98
0
Molecular Surface Area
397.36418.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
177.14
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.4810.496
Admet Ext Ppb Applicability#Md
15.328716.219
Fda Maximum Daily Dose (Fdamdd)
0.0680.0690.0710.0730.092
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.44518.4242
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.4230.445
Admet Ext Hepatotoxic Applicability#Md
11.638412.0116
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0001540.000671
Quantitative Estimate Of Drug Likeness（Qed）
0.2350.688