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
- 25884
- Core Entity Id
- 31962
- Source Entity Count
- 1
- Preferred Name
- Merulinic acid b
- Name En
- Pubchem Id
- 44575583
- Smiles Canonical
- CC(CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)O
- Molecular Formula
- C24H38O4
- Molecular Weight
- 390.5640
- Inchikey
- IKOVEXGXUDELJW-IHWYPQMZSA-N
- Inchi
- InChI=1S/C24H38O4/c1-20(25)16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21-18-15-19-22(26)23(21)24(27)28/h2-3,15,18-20,25-26H,4-14,16-17H2,1H3,(H,27,28)/b3-2-
- Isomeric Smiles
- CC(CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2511
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Merulinic acid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Merulinic acid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
merulinic acid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hydroxy-6-((8Z)-16-hydroxyheptadec-8-en-1-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-6-((8Z)-16-hydroxyheptadec-8-en-1-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-6-((Z)-16-hydroxyheptadec-8-enyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-6-[(Z)-16-hydroxyheptadec-8-enyl]benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518757
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518757
Role
alias
Source
HERB_v2
Preferred
No
Name
Merulinate b
Role
alias
Source
itcmdb_public
Preferred
No
Name
Merulinate b
Role
alias
Source
HERB_v2
Preferred
No
Name
merulinicacid b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxy-6-((8Z)-16-hydroxyheptadec-8-en-1-yl)benzoate2-hydroxy-6-((Z)-16-hydroxyheptadec-8-enyl)benzoic acid2-hydroxy-6-[(Z)-16-hydroxyheptadec-8-enyl]benzoic acidCHEMBL518757Merulinate bmerulinicacid b
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034769
Npass
NPC167055
Tcmid
1378431512
Pub Chem
44575583
Tcmbank
TCMBANKIN015957
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H38O4/c1-20(25)16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21-18-15-19-22(26)23(21)24(27)28/h2-3,15,18-20,25-26H,4-14,16-17H2,1H3,(H,27,28)/b3-2-
Mol Wt
390.564
Smiles
CC(CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)O
Mol Log P
6.251100000000009
In Ch Ikey
IKOVEXGXUDELJW-IHWYPQMZSA-N
Num Hdonors
3
Drug Likeness
0.23
Num Hacceptors
3
Isomeric Smiles
CC(CCCCCC/C=C\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O)O
Canonical Smiles
CC(CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O)O
Herb Alias Names
2-Hydroxy-6-((8Z)-16-hydroxyheptadec-8-en-1-yl)benzoate2-Hydroxy-6-[(8Z)-16-hydroxyheptadec-8-en-1-yl]benzoateMerulinate b2-hydroxy-6-((Z)-16-hydroxyheptadec-8-enyl)benzoic acid2-hydroxy-6-[(Z)-16-hydroxyheptadec-8-enyl]benzoic acidCHEMBL518757
Molecular Weight
390.6 g/mol
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Num Rotatable Bonds
16