ITCMDBv1
IngredientID 42848

epigallocatechin-3-O-gallate

C22H18O11

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42848
Core Entity Id
85859
Source Entity Count
1
Preferred Name
epigallocatechin-3-O-gallate
Name En
Pubchem Id
65064
Smiles Canonical
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Molecular Formula
C22H18O11
Molecular Weight
458.3720
Inchikey
WMBWREPUVVBILR-WIYYLYMNSA-N
Inchi
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
55.0871
Mol Logp
3.0970
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
197.3600
Molecular Volume
328.9300
Alogp
3.0970

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-epigallocatechin 3-O-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
epigallocatechin-3-O-gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
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
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
枇杷叶; 红景天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI PA YE; Rhodiola rosea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
epigallocatechin 3-O-gallate
Role
alias
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
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
(-)-epigallocatechin-3-gallate; (-)-epigallocatechin 3-o-gallate;epigallocatechin gallate; galloyl-l-epigallocatechol; epigallocatechin 3-gallate; (-)-epigallocatechin gallate;
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-EPIGALLOCATECHIN GALLATE (GREEN TEA EXTRACT)
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallat
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallate (85% (-)-epigallocatechin gallate, 10% (-)-epigallocatechin, 5% (-)- epicatechin gallate)
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallate (EGCG)
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallate, >=80% (HPLC), from green tea
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallate, >=95%
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallate, >=97.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin gallate, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin-3-O-gallate, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-EpigallocatechinGallateHydrate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechol gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatehin gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-cis-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2H)-benzopyran-3-yl Gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-epigallocatechin 3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol-3-(3,4,5-trihydroxybenzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-Epigallocatechin gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis-3,3′,4′,5,5′,7-Hexahydroxy-flavane-3-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
2kdh
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxybenzoic acid (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydro-5,7-dihydroxy-2R-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3R-yl-3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3oob
Role
alias
Source
TCMBank
Preferred
No
Name
4awm
Role
alias
Source
TCMBank
Preferred
No
Name
50299_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
863-65-0
Role
alias
Source
TCMBank
Preferred
No
Name
989-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
989E515
Role
alias
Source
TCMBank
Preferred
No
Name
AB0014381
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L22IG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5X0Z
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-035233
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001054
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS000674
Role
alias
Source
TCMBank
Preferred
No
Name
AK165605
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015918182
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15867
Role
alias
Source
TCMBank
Preferred
No
Name
ANTIOXIDANT MODEL (TRAMP) -EPIGALLOCATECHIN GALLATE
Role
alias
Source
TCMBank
Preferred
No
Name
AOB2839
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50070942
Role
alias
Source
TCMBank
Preferred
No
Name
BG00814299
Role
alias
Source
TCMBank
Preferred
No
Name
BG01747388
Role
alias
Source
TCMBank
Preferred
No
Name
BP-30205
Role
alias
Source
TCMBank
Preferred
No
Name
BQM438CTEL
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001628
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
C09731
Role
alias
Source
TCMBank
Preferred
No
Name
C22H18O11
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-989-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38378
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3729
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4806
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL297453
Role
alias
Source
TCMBank
Preferred
No
Name
CPD000449288
Role
alias
Source
TCMBank
Preferred
No
Name
CS-1258
Role
alias
Source
TCMBank
Preferred
No
Name
Catechin deriv.
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
D0E9DB
Role
alias
Source
TCMBank
Preferred
No
Name
D0U2BH
Role
alias
Source
TCMBank
Preferred
No
Name
DB12116
Role
alias
Source
TCMBank
Preferred
No
Name
DS-9030
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_567
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_29889
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78830
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1029889
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006373
Role
alias
Source
TCMBank
Preferred
No
Name
E0694
Role
alias
Source
TCMBank
Preferred
No
Name
E4143_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
E4268_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2138593
Role
alias
Source
TCMBank
Preferred
No
Name
EGCG
Role
alias
Source
TCMBank
Preferred
No
Name
EGCG analogs
Role
alias
Source
TCMBank
Preferred
No
Name
EGCG cpd
Role
alias
Source
TCMBank
Preferred
No
Name
EGCG, Anagen
Role
alias
Source
TCMBank
Preferred
No
Name
EPIGALOCATECHIN GALLATE
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatcchin Gallate
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocate
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin gallate analogs, Anagen
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin gallate, Anagen
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin gallate, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin gallate, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin monogallate, B
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin-3-monogallate
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechol, 3-gallate, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocic acid
Role
alias
Source
TCMBank
Preferred
No
Name
FR-109
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0082796
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0604392
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL7002
Role
alias
Source
TCMBank
Preferred
No
Name
GTPs,Anagen
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid, 3-ester with epigallocatechol, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Galloyl-L-epigallocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
Green tea extract
Role
alias
Source
TCMBank
Preferred
No
Name
Green tea polyphenols, Anagen
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2051K21
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3649E08
Role
alias
Source
TCMBank
Preferred
No
Name
HY-13653
Role
alias
Source
TCMBank
Preferred
No
Name
I14-7747
Role
alias
Source
TCMBank
Preferred
No
Name
K791
Role
alias
Source
TCMBank
Preferred
No
Name
KB-206444
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001317
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000796
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003364
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005932
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001128
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002002
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000796
Role
alias
Source
TCMBank
Preferred
No
Name
KDH
Role
alias
Source
TCMBank
Preferred
No
Name
KS-0000132O
Role
alias
Source
TCMBank
Preferred
No
Name
L-Epigallocatechin gallate
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12030005
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2197
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3341525983
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7760530136
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001166
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075940
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000758300
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001424000
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-358
Role
alias
Source
TCMBank
Preferred
No
Name
N1874
Role
alias
Source
TCMBank
Preferred
No
Name
NC00078
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164319-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164319-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164319-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164319-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164319-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257243-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259019-01
Role
alias
Source
TCMBank
Preferred
No
Name
NVP-XAA 723
Role
alias
Source
TCMBank
Preferred
No
Name
PF-EGCg 90
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100914
Role
alias
Source
TCMBank
Preferred
No
Name
SAM001247031
Role
alias
Source
TCMBank
Preferred
No
Name
SC-47284
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL35258
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066550.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000449288
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000035
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210239
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000759328
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000759328-5
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000759328-6
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000946601
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000946601-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST097428
Role
alias
Source
TCMBank
Preferred
No
Name
ST51055716
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000277
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000168
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000244
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001541
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000102
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000316
Role
alias
Source
TCMBank
Preferred
No
Name
Sunphenon
Role
alias
Source
TCMBank
Preferred
No
Name
Tea catechin
Role
alias
Source
TCMBank
Preferred
No
Name
Teavigo
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201468
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303457
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-BQM438CTEL
Role
alias
Source
TCMBank
Preferred
No
Name
W-5069
Role
alias
Source
TCMBank
Preferred
No
Name
WMBWREPUVVBILR-WIYYLYMNSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3870412
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
cid_65064
Role
alias
Source
TCMBank
Preferred
No
Name
s2250
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-epigallocatechin 3-O-gallate儿茶ER CHA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal枇杷叶; 红景天PI PA YE; Rhodiola roseaepigallocatechin 3-O-gallate9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)(-)-epigallocatechin-3-gallate; (-)-epigallocatechin 3-o-gallate;epigallocatechin gallate; galloyl-l-epigallocatechol; epigallocatechin 3-gallate; (-)-epigallocatechin gallate;(-)-EPIGALLOCATECHIN GALLATE (GREEN TEA EXTRACT)(-)-Epigallocatechin gallat(-)-Epigallocatechin gallate (85% (-)-epigallocatechin gallate, 10% (-)-epigallocatechin, 5% (-)- epicatechin gallate)(-)-Epigallocatechin gallate (EGCG)(-)-Epigallocatechin gallate, >=80% (HPLC), from green tea(-)-Epigallocatechin gallate, >=95%(-)-Epigallocatechin gallate, >=97.0% (HPLC)(-)-Epigallocatechin gallate, analytical standard(-)-Epigallocatechin-3-O-gallate, United States Pharmacopeia (USP) Reference Standard(-)-EpigallocatechinGallateHydrate(-)-Epigallocatechol gallate(-)-Epigallocatehin gallate(-)-cis-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2H)-benzopyran-3-yl Gallate(-)-epigallocatechin 3-gallate(2R,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol-3-(3,4,5-trihydroxybenzoate)(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate(−)-Epigallocatechin gallate(−)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate(−)-cis-3,3′,4′,5,5′,7-Hexahydroxy-flavane-3-gallate2kdh3,4,5-Trihydroxybenzoic acid (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-chromanyl] ester3,4,5-trihydroxybenzoic acid [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] ester3,4-Dihydro-5,7-dihydroxy-2R-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3R-yl-3,4,5-trihydroxybenzoate3oob4awm50299_FLUKA863-65-0989-51-5989E515AB0014381AC1L22IGAC1Q5X0ZACN-035233ACon1_001054AIDS000674AK165605AKOS015918182AN-15867ANTIOXIDANT MODEL (TRAMP) -EPIGALLOCATECHIN GALLATEAOB2839BDBM50070942BG00814299BG01747388BP-30205BQM438CTELBSPBio_001628Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl esterBenzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-C09731C22H18O11CAS-989-51-5CCG-38378CCRIS 3729CHEBI:4806CHEMBL297453CPD000449288CS-1258Catechin deriv.Certified Reference MaterialD0E9DBD0U2BHDB12116DS-9030DSSTox_CID_567DSSTox_GSID_29889DSSTox_RID_78830DTXSID1029889DivK1c_006373E0694E4143_SIALE4268_SIALEBD2138593EGCGEGCG analogsEGCG cpdEGCG, AnagenEPIGALOCATECHIN GALLATEEpigallocatcchin GallateEpigallocateEpigallocatechin gallate analogs, AnagenEpigallocatechin gallate, AnagenEpigallocatechin gallate, Pharmaceutical Secondary StandardEpigallocatechin gallate, primary pharmaceutical reference standardEpigallocatechin monogallate, BEpigallocatechin-3-monogallateEpigallocatechol, 3-gallate, (-)-Epigallocic acidFR-109FT-0082796FT-0604392GTPL7002GTPs,AnagenGallic acid, 3-ester with epigallocatechol, (-)-Galloyl-L-epigallocatecholGreen tea extractGreen tea polyphenols, AnagenHMS2051K21HMS3649E08HY-13653I14-7747K791KB-206444KBio1_001317KBio2_000796KBio2_003364KBio2_005932KBio3_001128KBioGR_002002KBioSS_000796KDHKS-0000132OL-Epigallocatechin gallateLMPK12030005LS-2197MCULE-3341525983MCULE-7760530136MEGxp0_001166MFCD00075940MLS000758300MLS001424000MolPort-001-741-358N1874NC00078NCGC00164319-01NCGC00164319-02NCGC00164319-03NCGC00164319-04NCGC00164319-06NCGC00257243-01NCGC00259019-01NVP-XAA 723PF-EGCg 90Q-100914SAM001247031SC-47284SCHEMBL35258SDCCGMLS-0066550.P001SMR000449288SPBio_000035SPECTRUM210239SR-01000759328SR-01000759328-5SR-01000759328-6SR-01000946601SR-01000946601-1ST097428ST51055716SpecPlus_000277Spectrum2_000168Spectrum3_000244Spectrum4_001541Spectrum5_000102Spectrum_000316SunphenonTea catechinTeavigoTox21_201468Tox21_303457UNII-BQM438CTELW-5069WMBWREPUVVBILR-WIYYLYMNSA-NZINC3870412[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoatecid_65064s2250

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025347HBIN025349HBIN025354HBIN025355HBIN027061
Tcm Id
121711217212173121741217512176121781435514356143571435814359143601436114362143631436414775147761514215296152971529815299155321618316184161851618616187161881622317417174181741917420174219876987798789879
Tcmbank
TCMBANKIN009424TCMBANKIN057836TCMBANKIN058519
Etcm Ingredient
(-)-epigallocatechin 3-O-gallate
Itcmdb Generated
ITX-INGREDIENT-3F2C11921182ITX-INGREDIENT-CAA74F56958EITX-INGREDIENT-58573E4DAD20

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.29062
Jx
1.67293
Jy
1.77149
Bic
0.59574
Cic
1.75376
Phi
6.09044
Sic
0.65233
Log D
2.908
Sc 0
33
Sc 1
36
Sc 2
54
Alog P
3.097
Chi 0
24.0242
Chi 1
15.5446
Chi 2
15.1765
Pmi X
558.188
Energy
60.22
Sc 3 C
15
Sc 3 P
72
Smiles
c12c(O[C@]([H])(c3c([H])c(O[H])c(O[H])c(O[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]
Zagreb
180
37 Flag
37
Chi 3 C
3.02662
Chi 3 P
12.9442
Chi V 0
16.6284
Chi V 1
9.47054
Chi V 2
7.39878
C Count
22
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.55555
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
108.952
Chi 3 Ch
0
Dipole X
-2.68511
Dipole Y
-2.55306
Dipole Z
-2.79479
Iac Mean
1.53085
Is Chiral
0
Ob Score
55.087111
Tcm Name
儿茶
Chi V 3 C
1.04189
Chi V 3 P
5.15145
Es Sum D O
12.721
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
3
Hbd Count
8
Iac Total
78.0738
Jurs Rasa
0.36548
Jurs Rncg
0.09349
Jurs Rncs
4.84853
Jurs Rpcg
0.19417
Jurs Rpcs
1.21936
Jurs Rpsa
0.63451
Jurs Sasa
621.183
Jurs Tasa
227.035
Jurs Tpsa
394.149
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
117.315
Shadow Xz
62.6591
Shadow Yz
45.4711
Shadow Nu
2.73907
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/儿茶/Strucrure/epigallocatechin-3-O-gallate.mol2
Chi V 3 Ch
0
Dipole Mag
4.64097
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
78.214
Es Sum Ss O
11.284
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1004
Kappa 2 Am
8.70047
Kappa 3 Am
4.41575
Num Chains
11
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
6.18
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-5.045
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.035
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
-397.53
Jurs Dpsa 3
148.009
Jurs Fnsa 1
0.81997
Jurs Fnsa 2
-3.16368
Jurs Fnsa 3
-0.22082
Jurs Fpsa 1
0.18002
Jurs Fpsa 2
0.27186
Jurs Fpsa 3
0.01745
Jurs Pnsa 1
509.357
Jurs Pnsa 2
-1965.22
Jurs Pnsa 3
-137.167
Jurs Ppsa 1
111.827
Jurs Ppsa 3
10.8426
Jurs Wnsa 1
316.404
Jurs Wnsa 2
-1220.76
Jurs Wnsa 3
-85.2057
Jurs Wpsa 1
69.4648
Jurs Wpsa 3
6.73522
Num Pi Bonds
0
Tcm Name En
ER CHA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
201.684
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
8
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.129
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.361
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
8
Admet Alog P98
3.097
Admet Ext Ppb
-2.23699
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
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
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.79113
Shadow Xyfrac
0.56603
Shadow Xzfrac
0.60796
Shadow Yzfrac
0.60093
Strain Energy
59.18
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
458.085
Molecular Sasa
621.572
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8017
Shadow Ylength
12.3355
Shadow Zlength
6.13407
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
4
Molecular Savol
555.446
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.064778
Admet Solubility
-6.104
Minimized Energy
1.04
Molecular Weight
458.080
Molecular Volume
328.93
Molecular Weight
458.372
Num Macro Chains
0
Molecular Formula
C22H18O11
Molecular Formula
C22H18O11
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
339.564
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.562
Admet Ext Hepatotoxic
-1.79305
Admet Unknown Alog P98
0
Molecular Surface Area
408.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
197.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.546
Admet Ext Ppb Applicability#Md
16.9333
Fda Maximum Daily Dose (Fdamdd)
0.208
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.5878
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.482
Admet Ext Hepatotoxic Applicability#Md
12.0839
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000114
Quantitative Estimate Of Drug Likeness（Qed）
0.212