(1R,4R,5R,9S,10R,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

Details

• Internal ID: 5ddf10c9-e249-4572-b07a-0f243db29eca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4R,5R,9S,10R,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
• SMILES (Canonical): CC12CCC3C4(CCCC(C4CCC3(C1)C=C2)(C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]3[C@@]4(CCC[C@@]([C@@H]4CC[C@@]3(C1)C=C2)(C)C(=O)O)C
• InChI: InChI=1S/C20H30O2/c1-17-9-5-15-18(2)7-4-8-19(3,16(21)22)14(18)6-10-20(15,13-17)12-11-17/h11-12,14-15H,4-10,13H2,1-3H3,(H,21,22)/t14-,15-,17-,18-,19-,20+/m1/s1
• InChI Key: MVCPPAWXGSLXQJ-MSPXFKQSSA-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: 6.00

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
CHEMBL4040	P28482	MAP kinase ERK2	99.56%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.34%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.98%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.79%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	82.75%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.47%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.43%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

• Montanoa tomentosa

Cross-Links

• PubChem: 163187364
• LOTUS: LTS0224371
• wikiData: Q105172921