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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26094
- Core Entity Id
- 32194
- Source Entity Count
- 1
- Preferred Name
- Methyl-4-o-coumaroylquinate
- Name En
- Pubchem Id
- 11631689
- Smiles Canonical
- COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
- Molecular Formula
- C17H20O8
- Molecular Weight
- 352.3390
- Inchikey
- HDSDPFJFNJWIDZ-GNIKHLIVSA-N
- Inchi
- InChI=1S/C17H20O8/c1-24-16(22)17(23)8-12(19)15(13(20)9-17)25-14(21)7-4-10-2-5-11(18)6-3-10/h2-7,12-13,15,18-20,23H,8-9H2,1H3/b7-4+/t12-,13-,15?,17?/m1/s1
- Isomeric Smiles
- COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2631
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-4-o-coumaroylquinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-4-o-coumaroylquinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl-4-O-coumaroylquinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-O-trans-coumaroylquinic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-trans-coumaroylquinic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
864467-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
864467-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2349428
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2349428
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301346436
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301346436
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 4-O-coumaroylquinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 4-O-coumaroylquinate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-O-trans-coumaroylquinic acid methyl ester864467-51-6CHEMBL2349428DTXSID301346436Methyl 4-O-coumaroylquinate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035018
Npass
NPC15646
Tcmid
34912
Pub Chem
11631689
Tcmbank
TCMBANKIN028794
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O8/c1-24-16(22)17(23)8-12(19)15(13(20)9-17)25-14(21)7-4-10-2-5-11(18)6-3-10/h2-7,12-13,15,18-20,23H,8-9H2,1H3/b7-4+/t12-,13-,15?,17?/m1/s1
Mol Wt
352.339
Smiles
COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
Mol Log P
-0.2631000000000004
In Ch Ikey
HDSDPFJFNJWIDZ-GNIKHLIVSA-N
Num Hdonors
4
Drug Likeness
0.43
Num Hacceptors
8
Isomeric Smiles
COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O
Canonical Smiles
COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
Herb Alias Names
Methyl 4-O-coumaroylquinateCHEMBL2349428DTXSID301346436864467-51-64-O-trans-coumaroylquinic acid methyl ester
Molecular Weight
352.3 g/mol
Molecular Formula
C17H20O8
Molecular Formula
C17H20O8
Num Rotatable Bonds
4