5,9,14-Trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

Details

• Internal ID: 7cfac06e-4fa3-4634-80ae-4a549b90d2da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
• SMILES (Canonical): CC1=CC23CCC4C(C2CCC1C3)(CCCC4(C)C(=O)O)C
• SMILES (Isomeric): CC1=CC23CCC4C(C2CCC1C3)(CCCC4(C)C(=O)O)C
• 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/h11,14-16H,4-10,12H2,1-3H3,(H,21,22)
• InChI Key: RMUAUSHZJJJLAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.47%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.76%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.08%	95.56%

Plants that contains it

• Annona glabra
• Mikania lasiandrae
• Smallanthus maculatus

Cross-Links

• PubChem: 14649398
• LOTUS: LTS0034221
• wikiData: Q105241070