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
- 13933
- Core Entity Id
- 18656
- Source Entity Count
- 1
- Preferred Name
- Catteic acid
- Name En
- Pubchem Id
- 6124136
- Smiles Canonical
- C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
- Molecular Formula
- C16H16O8
- Molecular Weight
- 336.2960
- Inchikey
- QMPHZIPNNJOWQI-DUXPYHPUSA-N
- Inchi
- InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+
- Isomeric Smiles
- C1C(C(C(C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1593
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Catteic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catteic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
catteic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175271
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175271
Role
alias
Source
HERB_v2
Preferred
No
Name
Dattelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dattelic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14281150
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14281150
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acidCHEBI:175271Dattelic acidSCHEMBL14281150
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019965
Npass
NPC102991
Tcmid
39388
Pub Chem
6124136
Tcmbank
TCMBANKIN031981
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+
Mol Wt
336.296
Smiles
C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Mol Log P
0.1592999999999999
In Ch Ikey
QMPHZIPNNJOWQI-DUXPYHPUSA-N
Num Hdonors
5
Drug Likeness
0.297
Num Hacceptors
7
Isomeric Smiles
C1C(C(C(C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
Canonical Smiles
C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
Dattelic acidSCHEMBL14281150CHEBI:1752715-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid
Molecular Formula
C16H16O8
Molecular Formula
C16H16O8
Num Rotatable Bonds
4