Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 24Links: 48
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24405
- Core Entity Id
- 30315
- Source Entity Count
- 1
- Preferred Name
- Epigallocatechin
- Name En
- Pubchem Id
- 72277
- Smiles Canonical
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
- Molecular Formula
- C15H14O7
- Molecular Weight
- 306.2700
- Inchikey
- XMOCLSLCDHWDHP-IUODEOHRSA-N
- Inchi
- InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
- Isomeric Smiles
- C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
- Cas Id
- 98032-84-9
- Ob Score
- 24.1820
- Mol Logp
- 1.2517
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4370
- Polar Surface Area
- 130.6100
- Molecular Volume
- 225.6900
- Alogp
- 1.7790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epigallocatechin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-epigallocatechin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epigallocatechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epigallocatechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epigallocatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-Epigallocatechin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Epigallocatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-epigallocatechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-epigallocatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epigallocatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
索拉姆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUO LA MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Prinos-like Salacia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-cis-3,3',4',5,5',7-hexahydroxyflavane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+)-epigallocatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-3,3',4',5,5',7-Flavanhexol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Epigallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epigallocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-chroman-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-epigallocatechin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-epigallocatechin
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-flavan-3,3',4',5,5',7-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-flavan-3,3',4',5,5',7-hexol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,3S)-flavan-3,5,7,3',4',5'-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-flavan-3,5,7,3',4',5'-hexol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3,3',4',5,5',7-Hexahydroxyflavan)
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-cis-3,3′,4′,5,5′,7-Hexahydroxyflavane
Role
alias
Source
TCMBank
Preferred
No
Name
08108_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1-epi-3',4',5,5',7-Pentahydroxy-3-Flavan
Role
alias
Source
TCMBank
Preferred
No
Name
136892-45-0
Role
alias
Source
TCMBank
Preferred
No
Name
136892-45-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
2545-09-7
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3BC1BF1C-D95B-4EB2-943E-C1F59C7501A0
Role
alias
Source
TCMBank
Preferred
No
Name
3BC1BF1C-D95B-4EB2-943E-C1F59C7501A0
Role
alias
Source
SymMap_v2
Preferred
No
Name
970-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
970-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
970-74-1
Role
alias
Source
TCMBank
Preferred
No
Name
98032-84-9
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000192
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_000192
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001348
Role
alias
Source
TCMBank
Preferred
No
Name
Antiscurvy factor C(sub 2)
Role
alias
Source
TCMBank
Preferred
No
Name
Antiscurvy factor C2
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiscurvy factor C2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiscurvy factor C2
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000207
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50135171
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50135171
Role
alias
Source
SymMap_v2
Preferred
No
Name
BSPBio_001636
Role
alias
Source
TCMBank
Preferred
No
Name
C12136
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5441
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42255
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:71227
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:71227
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL130415
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL130415
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006365
Role
alias
Source
TCMBank
Preferred
No
Name
E3768_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
EGC
Role
alias
Source
TCMBank
Preferred
No
Name
Epigallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigallocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
Factor C2 (antiscurvy)
Role
alias
Source
TCMBank
Preferred
No
Name
Galloepicatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Galloepicatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001309
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001286
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003854
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006422
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001136
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001540
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001286
Role
alias
Source
TCMBank
Preferred
No
Name
L-Epigallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Epigallocatechin
Role
alias
Source
TCMBank
Preferred
No
Name
L-Epigallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-9338438267
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9338438267
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-740-311
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-311
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00180795-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00180795-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_026204
Role
alias
Source
TCMBank
Preferred
No
Name
NP-000358
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-000358
Role
alias
Source
TCMBank
Preferred
No
Name
NSC674039
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1972938
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1972938
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDCCGMLS-0066479.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000114
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000885
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM205113
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000269
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000703
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000248
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000950
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000889
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000806
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3870339
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3870339
Role
alias
Source
SymMap_v2
Preferred
No
Name
epi-Gallocatechin
Role
alias
Source
TCMBank
Preferred
No
Name
l-Epigallocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
l-Epigallocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Epigallocatechol
Role
alias
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
(-)-epigallocatechinL-Epigallocatechin儿茶索拉姆SUO LA MUER CHAPrinos-like Salacia(+)-cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol(+)-cis-3,3',4',5,5',7-hexahydroxyflavane(+)-epigallocatechin(-)-3,3',4',5,5',7-Flavanhexol(-)-Epigallocatechol(-)cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-chroman-3,5,7-triol(2S,3S)-2-(3,4,5-TRIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL(2S,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol(2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2S,3S)-epigallocatechin(2S,3S)-flavan-3,3',4',5,5',7-hexol(2S,3S)-flavan-3,5,7,3',4',5'-hexol(3,3',4',5,5',7-Hexahydroxyflavan)(−)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol(−)-cis-3,3′,4′,5,5′,7-Hexahydroxyflavane08108_FLUKA1-epi-3',4',5,5',7-Pentahydroxy-3-Flavan136892-45-02-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL2545-09-72H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)-2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)- (9CI)3BC1BF1C-D95B-4EB2-943E-C1F59C7501A0970-74-198032-84-9ACon1_000192AIDS-001348Antiscurvy factor C(sub 2)Antiscurvy factor C2BCBcMAP01_000207BDBM50135171BSPBio_001636C12136CCRIS 5441CHEBI:42255CHEBI:71227CHEMBL130415DivK1c_006365E3768_SIALEGCEpigallocatecholFactor C2 (antiscurvy)GalloepicatechinKBio1_001309KBio2_001286KBio2_003854KBio2_006422KBio3_001136KBioGR_001540KBioSS_001286MCULE-9338438267MolPort-001-740-311NCGC00180795-01NCI60_026204NP-000358NSC674039SCHEMBL1972938SDCCGMLS-0066479.P001SMP1_000114SPBio_000885SPECTRUM205113SpecPlus_000269Spectrum2_000703Spectrum3_000248Spectrum4_000950Spectrum5_000889Spectrum_000806ZINC3870339epi-Gallocatechinl-Epigallocatechol8.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
Cross References
Trusted external identifiers retained for this final record.
Cas
970-74-198032-84-9
Hit
C0046
Herb
HBIN025344HBIN032938
Npass
NPC220825NPC42760
Tcmid
232296920
Tcmsp
MOL006791
Sym Map
SMIT00658
Tcm Id
116071160811609116101194211943170911709217093170941728917290
Pub Chem
72277
Tcmbank
TCMBANKIN050494TCMBANKIN054324TCMBANKIN058518
Etcm Ingredient
(-)-epigallocatechinL-Epigallocatechinepigallocatechin
Itcmdb Generated
ITX-INGREDIENT-25FC042B0073ITX-INGREDIENT-57C31D208DB7ITX-INGREDIENT-89B9AFE4C9B4ITX-INGREDIENT-AE1B1D72B495ITX-INGREDIENT-D65EE62E654C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26104
Jx
1.95083
Jy
2.05344
Bic
0.66458
Cic
1.19838
Phi
3.70946
Sic
0.73126
Log D
1.591
Sc 0
22
Sc 1
24
Sc 2
36
Type
Blood ingredients,Other ingredients
Alog P
1.779
Chi 0
16.0161
Chi 1
10.3631
Chi 2
10.1355
In Ch I
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Mol Wt
306.27
Pmi X
118.243118.344
Cas Id
98032-84-9
Energy
33.1433.15
Sc 3 C
10
Sc 3 P
48
Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)Oc1(O[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])C3([H])[H])c3c(O[H])c1[H]c12c(O[C@]([H])(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@]([H])(O[H])C1([H])[H])c([H])c(O[H])c([H])c2O[H]
Zagreb
120
37 Flag
37
Chi 3 C
2.02943
Chi 3 P
8.51514
Chi V 0
11.2627
Chi V 1
6.50927
Chi V 2
5.15927
C Count
15
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.29861
Mol Log P
1.251700000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
74.546
Chi 3 Ch
0
Dipole X
-0.70303-0.77614
Dipole Y
0.351650.50291
Dipole Z
-2.249952.25409
Iac Mean
1.51554
In Ch Ikey
XMOCLSLCDHWDHP-IUODEOHRSA-N
Is Chiral
0
Ob Score
24.18224.18243324.18243338
Suppress
0
Tcm Name
儿茶索拉姆
Chi V 3 C
0.74107
Chi V 3 P
3.6074
Es Sum D O
0
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
1
Hbd Count
6
Iac Total
54.5595
Jurs Rasa
0.404960.40546
Jurs Rncg
0.15114
Jurs Rncs
5.376535.57086
Jurs Rpcg
0.16327
Jurs Rpcs
1.064741.18305
Jurs Rpsa
0.594530.59503
Jurs Sasa
468.205469.974
Jurs Tasa
189.84190.323
Jurs Tpsa
278.366279.651
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
78.339178.5824
Shadow Xz
46.313746.4542
Shadow Yz
28.217628.6081
Shadow Nu
2.573832.57803
Tcm Name2
SUO LA MU
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2748.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/儿茶/Strucrure/epigallocatechin.mol2
Reference
6, 612, 1564, 1565, 1566, 1567, 1568, 1569, 3094, 4163, 4329, 4378, 5375, 5390
Chi V 3 Ch
0
Dipole Mag
2.405882.41414
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
57.927
Es Sum Ss O
5.567
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.071
Kappa 2 Am
5.41491
Kappa 3 Am
2.65593
Num Hdonors
6
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.772
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.343
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
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
-284.645-286.414
Jurs Dpsa 3
108.199108.736
Jurs Fnsa 1
0.803970.80471
Jurs Fnsa 2
-2.07255-2.07446
Jurs Fnsa 3
-0.2174-0.21767
Jurs Fpsa 1
0.195280.19602
Jurs Fpsa 2
0.157750.15834
Jurs Fpsa 3
0.013690.0137
Jurs Pnsa 1
376.425378.194
Jurs Pnsa 2
-970.379-974.938
Jurs Pnsa 3
-101.786-102.295
Jurs Ppsa 1
91.7799
Jurs Ppsa 3
6.412946.44051
Jurs Wnsa 1
176.244177.741
Jurs Wnsa 2
-454.336-458.196
Jurs Wnsa 3
-47.6566-48.0761
Jurs Wpsa 1
42.971943.1342
Jurs Wpsa 3
3.002573.02687
Num Pi Bonds
0
Tcm Name En
ER CHAPrinos-like Salacia
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
133.823
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
6
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.063
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.989
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
6
Admet Alog P98
1.779
Admet Ext Ppb
-4.51414
Drug Likeness
0.437
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.981423.41688
Shadow Xyfrac
0.71920.72608
Shadow Xzfrac
0.636070.63875
Shadow Yzfrac
0.673140.675
Strain Energy
32.1533.11
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
306.074
Molecular Sasa
461.619
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.689613.6927
Shadow Ylength
7.881297.97965
Shadow Zlength
5.31135.31877
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing 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)O)O
Molecular Savol
410.11
Molecule Weight
306.29
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.538639
Admet Solubility
-2.571
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Herb Alias Names
(-)-Epigallocatechin970-74-1EpigallocatecholL-Epigallocatechinepi-GallocatechinAntiscurvy factor C2(-)-Epigallocatecholl-EpigallocatecholGalloepicatechin
Minimized Energy
0.031
Molecular Weight
306.070
Molecular Volume
225.69226.37
Molecular Weight
306.267306.27
Num Macro Chains
0
Molecular Formula
C15H14O7
Molecular Formula
C15H14O7
Molecular Formula
C15H14O7
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
235.691
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.944
Admet Ext Hepatotoxic
-0.511581
Admet Unknown Alog P98
0
Molecular Surface Area
277.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
130.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.51
Admet Ext Ppb Applicability#Md
12.3754
Fda Maximum Daily Dose (Fdamdd)
0.1700.376
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5612
Admet Ext Ppb Applicability#Mdpvalue
0.037708
Molecular Fractional Polar Surface Area
0.471
Admet Ext Hepatotoxic Applicability#Md
10.7195
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014549
Quantitative Estimate Of Drug Likeness（Qed）
0.437