Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5104
- Core Entity Id
- 8863
- Source Entity Count
- 1
- Preferred Name
- 3-o-trans-feruloylquinic acid
- Name En
- Pubchem Id
- 101088581
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C27H28O12
- Molecular Weight
- 544.5090
- Inchikey
- YSOVEZGZSWEECD-ULBAWHOZSA-N
- Inchi
- InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C[C@@](C[C@@H]([C@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6356
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Trans-Feruloylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Trans-Feruloylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-trans-Feruloylquinic Acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-trans-feruloylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-trans-feruloylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-trans-feruloylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009386
Npass
NPC215192
Tcmid
40045
Sym Map
SMIT21238
Pub Chem
101088581
Tcmbank
TCMBANKIN015301
Etcm Ingredient
3-O-trans-Feruloylquinic Acid
Itcmdb Generated
ITX-INGREDIENT-7198C2CF0BB7ITX-INGREDIENT-A52D44479919
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m0/s1
Mol Wt
544.5090000000002
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O
Mol Log P
1.6356
Version
v2
In Ch Ikey
YSOVEZGZSWEECD-ULBAWHOZSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.227
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C[C@@](C[C@@H]([C@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O
Molecular Weight
542.210
Molecular Formula
C31H30N2O7
Molecular Formula
C27H28O12
Molecular Formula
C27H28O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.219