(1S,4S,5R,9R,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: 4372dec0-13ae-45e3-81b9-8b0fbfa7f844
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5R,9R,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
• 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-/m1/s1
• InChI Key: NIKHGUQULKYIGE-ZHAUUAPESA-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	95.21%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.02%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.17%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.24%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%

Plants that contains it

• Montanoa tomentosa

Cross-Links

• PubChem: 13858131
• LOTUS: LTS0242050
• wikiData: Q105179863