Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7625
- Core Entity Id
- 11657
- Source Entity Count
- 1
- Preferred Name
- 6-heptadecenyl salicylic acid
- Name En
- Pubchem Id
- 101110724
- Smiles Canonical
- CCCCC=CCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Molecular Formula
- C24H38O3
- Molecular Weight
- 374.5650
- Inchikey
- KFSFAHOBWUACJO-AATRIKPKSA-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/h5-6,17,19-20,25H,2-4,7-16,18H2,1H3,(H,26,27)/b6-5+
- Isomeric Smiles
- CCCC/C=C/CCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Cas Id
- Ob Score
- 18.8699
- 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
6-Heptadecenyl Salicylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Heptadecenyl Salicylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-heptadecenyl salicylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-heptadecenyl salicylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-heptadecenyl salicylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-heptadecenyl salicylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012374
Tcmsp
MOL011572
Sym Map
SMIT12451
Pub Chem
101110724
Tcmbank
TCMBANKIN015336
Etcm Ingredient
6-heptadecenyl salicylic acid
Itcmdb Generated
ITX-INGREDIENT-738B4F03E862
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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/h5-6,17,19-20,25H,2-4,7-16,18H2,1H3,(H,26,27)/b6-5+
Mol Wt
374.565
Mol Log P
7.280300000000008
Version
v1,v2
In Ch Ikey
KFSFAHOBWUACJO-AATRIKPKSA-N
Ob Score
18.86991718.8699174418.87
Suppress
0
Num Hdonors
2
Drug Likeness
0.236
Num Hacceptors
2
Isomeric Smiles
CCCC/C=C/CCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecule Weight
374.62
Canonical Smiles
CCCCC=CCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecular Weight
374.280
Molecular Weight
374.62
Molecular Formula
C24H38O3
Molecular Formula
C24H38O3
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.236