Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25885
- Core Entity Id
- 31964
- Source Entity Count
- 1
- Preferred Name
- Merulinic acid c
- Name En
- Pubchem Id
- 10384819
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Molecular Formula
- C24H38O3
- Molecular Weight
- 374.5650
- Inchikey
- NRSDQEWAMHRTMK-KTKRTIGZSA-N
- Inchi
- InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.2803
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Merulinic acid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Merulinic acid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
merulinic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
merulinic acid c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(z)-heptadec-8-enyl]-6-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(z)-heptadec-8-enyl]-6-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((Z)-pentadec-8-en-1-yl)salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-((Z)-pentadec-8-en-1-yl)salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
69506-63-4
Role
alias
Source
HERB_v2
Preferred
No
Name
69506-63-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001214
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001214
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-(8Z)-8-heptadecen-1-yl-6-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-(8Z)-8-heptadecen-1-yl-6-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:193466
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193466
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479333
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479333
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001228
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001228
Role
alias
Source
HERB_v2
Preferred
No
Name
Merulinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Merulinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
merulinicacid c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(z)-heptadec-8-enyl]-6-hydroxybenzoic acid6-((Z)-pentadec-8-en-1-yl)salicylic acid69506-63-4ACon1_001214Benzoic acid, 2-(8Z)-8-heptadecen-1-yl-6-hydroxy-CHEBI:193466CHEMBL479333MEGxp0_001228Merulinic acidmerulinicacid c
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034770
Npass
NPC222876
Tcmid
1378531513
Pub Chem
10384819
Tcmbank
TCMBANKIN015299
Etcm Ingredient
merulinic acid C
Itcmdb Generated
ITX-INGREDIENT-E512DE431A10
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9-
Mol Wt
374.565
Smiles
CCCCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Mol Log P
7.280300000000008
In Ch Ikey
NRSDQEWAMHRTMK-KTKRTIGZSA-N
Num Hdonors
2
Drug Likeness
0.236
Num Hacceptors
2
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Canonical Smiles
CCCCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Herb Alias Names
6-((Z)-pentadec-8-en-1-yl)salicylic acid2-[(z)-heptadec-8-enyl]-6-hydroxybenzoic acidBenzoic acid, 2-(8Z)-8-heptadecen-1-yl-6-hydroxy-69506-63-4Merulinic acidCHEMBL479333MEGxp0_001228ACon1_001214CHEBI:193466
Molecular Weight
374.280
Molecular Weight
374.6 g/mol
Molecular Formula
C24H38O3
Molecular Formula
C24H38O3
Molecular Formula
C24H38O3
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.246