Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25883
- Core Entity Id
- 31961
- Source Entity Count
- 1
- Preferred Name
- Merulinic acid a
- Name En
- Pubchem Id
- 21591019
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
- Molecular Formula
- C24H38O4
- Molecular Weight
- 390.5640
- Inchikey
- IXDZSQUQSCLSSD-MDZDMXLPSA-N
- Inchi
- InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+
- Isomeric Smiles
- CCCCCCCC/C=C/CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.9859
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Merulinic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Merulinic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Merulinic acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
merulinic acid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(8-heptadecenyl)-4,6-dihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(8-heptadecenyl)-4,6-dihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
69506-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
69506-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175125
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175125
Role
alias
Source
itcmdb_public
Preferred
No
Name
D8'-Merulinic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
D8'-Merulinic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
merulinicacid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(8-heptadecenyl)-4,6-dihydroxybenzoic acid2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid69506-65-6CHEBI:175125D8'-Merulinic acid Amerulinicacid a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034768
Npass
NPC17840
Tcmid
1378331511
Pub Chem
215910195319371
Tcmbank
TCMBANKIN033796
Etcm Ingredient
Merulinic acid A
Itcmdb Generated
ITX-INGREDIENT-3413D8CDE9C7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+
Mol Wt
390.564
Smiles
CCCCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
Mol Log P
6.985900000000008
In Ch Ikey
IXDZSQUQSCLSSD-MDZDMXLPSA-N
Num Hdonors
3
Drug Likeness
0.21
Num Hacceptors
3
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
Canonical Smiles
CCCCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
Herb Alias Names
D8'-Merulinic acid A2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid2-(8-heptadecenyl)-4,6-dihydroxybenzoic acid69506-65-6CHEBI:175125
Molecular Weight
390.280
Molecular Weight
390.6 g/mol
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.210