Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 14Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2527
- Core Entity Id
- 5996
- Source Entity Count
- 1
- Preferred Name
- G6657_sigma
- Name En
- Pubchem Id
- 13831064
- 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)O
- Molecular Formula
- C15H14O7
- Molecular Weight
- 306.2700
- Inchikey
- XMOCLSLCDHWDHP-DOMZBBRYSA-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
- 3371-27-5
- Ob Score
- 18.5660
- Mol Logp
- 1.2517
- Num H Donors
- 11
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.1530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxychroman-8-Yl]-2-(3,4,5-Trihydroxyphenyl)Chroman-3,5,7-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
G6657_Sigma
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxychroman-8-Yl]-2-(3,4,5-Trihydroxyphenyl)Chroman-3,5,7-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4r)-4-[(2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,4r)-4-[(2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
G6657_Sigma
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
G6657_sigma
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
G6657_sigma
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Gallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Gallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-epigallocatechin-(4beta->8)-(-)-epicatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-epigallocatechin-(4beta->8)-(-)-epicatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2N,2'N-4,8'-bichromene-3,3',5,5',7,7'-hexol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2N,2'N-4,8'-bichromene-3,3',5,5',7,7'-hexol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-chromanyl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-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
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-gallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-gallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3371-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3371-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71225
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75669
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75669
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01632616
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01632616
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27145465
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27145465
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-gallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-gallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxychroman-8-Yl]-2-(3,4,5-Trihydroxyphenyl)Chroman-3,5,7-Triol(-)-Gallocatechin(-)-epigallocatechin-(4beta->8)-(-)-epicatechin(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2N,2'N-4,8'-bichromene-3,3',5,5',7,7'-hexol(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-chromanyl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol(2S,3R)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol(2S,3R)-gallocatechin3371-27-5CHEBI:71225CHEBI:75669MFCD01632616Q27145465ent-gallocatechin
Cross References
Trusted external identifiers retained for this final record.
Cas
3371-27-5
Herb
HBIN006412HBIN026953
Npass
NPC268266
Tcmsp
MOL005866MOL011584
Sym Map
SMIT07563SMIT12461
Pub Chem
138310649882981
Tcmbank
TCMBANKIN015276
Etcm Ingredient
(2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol
Itcmdb Generated
ITX-INGREDIENT-9C6ADE097493
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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/s1InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28-,29-/m1/s1
Mol Wt
306.27594.5250000000004
Cas Id
3371-27-5
Mol Log P
1.2517000000000012.700600000000006
Version
v1,v2
In Ch Ikey
XMOCLSLCDHWDHP-DOMZBBRYSA-NZYDDITZPGFXQSD-GYPOYYOSSA-N
Ob Score
18.56618.56607073.0137206923.0137213.014
Suppress
0
Num Hdonors
116
Drug Likeness
0.1530.437
Num Hacceptors
137
Isomeric Smiles
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC1[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)O
Molecule Weight
306.29594.56
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)OC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Herb Alias Names
(-)-epigallocatechin-(4beta->8)-(-)-epicatechinCHEBI:75669Q27145465(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2N,2'N-4,8'-bichromene-3,3',5,5',7,7'-hexol(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular Weight
594.140
Molecular Weight
306.27
Molecular Formula
C30H26O13
Molecular Formula
C15H14O7
Molecular Formula
C15H14O7C30H26O13
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.662
Quantitative Estimate Of Drug Likeness（Qed）
0.153