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
- 38915
- Core Entity Id
- 68822
- Source Entity Count
- 1
- Preferred Name
- 16-en-19-oic acid
- Name En
- Pubchem Id
- 21115207
- Smiles Canonical
- CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- NIKHGUQULKYIGE-ANOHPKFUSA-N
- Inchi
- InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19+,20-/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0401
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-en-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-en-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL1921625
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1921625
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL1921625
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001889
Tcmid
37839
Pub Chem
21115207
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19+,20-/m0/s1
Mol Wt
302.458
Mol Log P
5.040100000000004
In Ch Ikey
NIKHGUQULKYIGE-ANOHPKFUSA-N
Num Hdonors
1
Drug Likeness
0.689
Num Hacceptors
1
Isomeric Smiles
C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
Herb Alias Names
SCHEMBL1921625
Molecular Formula
C20H30O2
Num Rotatable Bonds
1