Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19651
- Core Entity Id
- 25025
- Source Entity Count
- 1
- Preferred Name
- (+)-gallocatechin-hexacetate
- Name En
- Pubchem Id
- 5317460
- Smiles Canonical
- CC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C27H26O13
- Molecular Weight
- 558.4920
- Inchikey
- GTPHHLBEAVQTMM-IZZNHLLZSA-N
- Inchi
- InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9210
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Gallocatechin-Hexacetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Gallocatechin-Hexacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Gallocatechin-hexacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-gallocatechin-hexacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-gallocatechin-hexacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-gallocatechin-hexacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSVMJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSVMJ
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSVMJ[(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027053
Npass
NPC103911
Tcmid
8101
Sym Map
SMIT15444
Pub Chem
5317460
Tcmbank
TCMBANKIN048483
Etcm Ingredient
(+)-Gallocatechin-hexacetate
Itcmdb Generated
ITX-INGREDIENT-2244023A6FB3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26+/m0/s1
Mol Wt
558.4920000000003
Smiles
CC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Mol Log P
2.921000000000001
Version
v1,v2
In Ch Ikey
GTPHHLBEAVQTMM-IZZNHLLZSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3214.mol2
Reference
2
Num Hdonors
0
Drug Likeness
0.36
Num Hacceptors
13
Isomeric Smiles
CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C
Molecular Weight
558.140
Molecule Formula
C27H26O13
Molecular Formula
C27H26O13
Molecular Formula
C27H26O13
Molecular Formula
C27H26O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.338
Quantitative Estimate Of Drug Likeness（Qed）
0.360