ITCMDBv1
IngredientID 18253

Epigallocatechin-(4bata-8)-epicatechin-3-o-gallate ester

C37H30O17

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18253
Core Entity Id
23466
Source Entity Count
1
Preferred Name
Epigallocatechin-(4bata-8)-epicatechin-3-o-gallate ester
Name En
Pubchem Id
442678
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Molecular Formula
C37H30O17
Molecular Weight
746.6300
Inchikey
LQQNPVZIFKLQPE-RGOYVLDUSA-N
Inchi
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
Isomeric Smiles
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Cas Id
Ob Score
Mol Logp
3.6821
Num H Donors
13
Num H Acceptors
17
Num Rotatable Bonds
5
Drug Likeness
0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Epigallocatechin-(4bata-8)-epicatechin-3-O-gallate ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epigallocatechin-(4bata-8)-epicatechin-3-o-gallate ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epigallocatechin-(4bata-8)-epicatechin-3-o-gallate ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epigallocatechin-(4bata-8)-epicatechin-3-o-gallate ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
126715-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
126715-82-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
22RQB22ZCB
Role
alias
Source
itcmdb_public
Preferred
No
Name
22RQB22ZCB
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4807
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4807
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331903
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331903
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigallocatechin(4b->8)epicatechin 3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechin(4b->8)epicatechin 3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12030008
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12030008
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

126715-82-022RQB22ZCBCHEBI:4807DTXSID60331903Epigallocatechin(4b->8)epicatechin 3-O-gallateEpigallocatechin-(4beta->8)-epicatechin 3-O-gallateEpigallocatechin-(4beta->8)-epicatechin-3-O-gallateEpigallocatechin-(4beta->8)-epicatechin-3-O-gallate esterLMPK12030008[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025351
Npass
NPC200463
Tcmid
25798
Pub Chem
442678
Tcmbank
TCMBANKIN038768
Etcm Ingredient
Epigallocatechin-(4bata-8)-epicatechin-3-O-gallate ester
Itcmdb Generated
ITX-INGREDIENT-F9D19E618D11

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
Mol Wt
746.6300000000005
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Mol Log P
3.682100000000012
In Ch Ikey
LQQNPVZIFKLQPE-RGOYVLDUSA-N
Mol2 Path
/TCM_database/2003_3d_all/2749.mol2
Reference
658
Num Hdonors
13
Drug Likeness
0.09
Num Hacceptors
17
Isomeric Smiles
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Herb Alias Names
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester126715-82-0[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoateEpigallocatechin-(4beta->8)-epicatechin 3-O-gallate22RQB22ZCBCHEBI:4807DTXSID60331903LMPK12030008Epigallocatechin(4b->8)epicatechin 3-O-gallateEpigallocatechin-(4beta->8)-epicatechin-3-O-gallate
Molecular Weight
746.150
Molecular Formula
C37H30O17
Molecular Formula
C37H30O17
Molecular Formula
C37H30O17
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.813
Quantitative Estimate Of Drug Likeness（Qed）
0.090