Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21613
- Core Entity Id
- 27209
- Source Entity Count
- 1
- Preferred Name
- Homovanillic acid
- Name En
- Pubchem Id
- 1738
- Smiles Canonical
- COC1=C(C=CC(=C1)CC(=O)O)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- QRMZSPFSDQBLIX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
- Isomeric Smiles
- COC1=C(C=CC(=C1)CC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0279
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Homovanillic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homovanillic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homovanillic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
homovanillic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxyphenylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxyphenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
306-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
306-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzeneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3-methoxybenzeneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxyphenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxyphenylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetic acid, 4-hydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetic acid, 4-hydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homovanillate
Role
alias
Source
HERB_v2
Preferred
No
Name
Homovanillate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanilacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanilacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(4-hydroxy-3-methoxyphenyl)acetic acid3-Methoxy-4-hydroxyphenylacetic acid306-08-14-Hydroxy-3-methoxybenzeneacetic acid4-Hydroxy-3-methoxyphenylacetic acidBenzeneacetic acid, 4-hydroxy-3-methoxy-HomovanillateVanilacetic acidVanillacetic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029518
Npass
NPC281020
Tcmid
37416
Pub Chem
1738
Tcmbank
TCMBANKIN023763
Etcm Ingredient
homovanillic acid
Itcmdb Generated
ITX-INGREDIENT-1A3C0445C422
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Mol Wt
182.175
Smiles
COC1=C(C=CC(=C1)CC(=O)O)O
Mol Log P
1.0279
In Ch Ikey
QRMZSPFSDQBLIX-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.732
Num Hacceptors
3
Isomeric Smiles
COC1=C(C=CC(=C1)CC(=O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)CC(=O)O)O
Herb Alias Names
306-08-14-Hydroxy-3-methoxyphenylacetic acid2-(4-hydroxy-3-methoxyphenyl)acetic acidVanillacetic acidBenzeneacetic acid, 4-hydroxy-3-methoxy-Vanilacetic acid3-Methoxy-4-hydroxyphenylacetic acidHomovanillate4-Hydroxy-3-methoxybenzeneacetic acid
Molecular Weight
182.060
Molecular Weight
182.17 g/mol
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.732