(1R,2Z,6Z,10E,14R)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid

Details

• Internal ID: 0c1098e0-bcbc-41a8-8a11-40715c5b463e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1R,2Z,6Z,10E,14R)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carboxylic acid
• SMILES (Canonical): CC1=CCCC(=CC2C(C2(C)C)CCC(=CCC1)C)C(=O)O
• SMILES (Isomeric): C/C/1=C/CC/C(=C/[C@@H]2[C@H](C2(C)C)CC/C(=C/CC1)/C)/C(=O)O
• InChI: InChI=1S/C20H30O2/c1-14-7-5-8-15(2)11-12-17-18(20(17,3)4)13-16(19(21)22)10-6-9-14/h8-9,13,17-18H,5-7,10-12H2,1-4H3,(H,21,22)/b14-9-,15-8+,16-13-/t17-,18-/m1/s1
• InChI Key: JXHXWPLGLBBOQS-QLTGFKHFSA-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: 4.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.15%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.72%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.92%	94.08%

Plants that contains it

• Euphorbia ebracteolata

Cross-Links

• PubChem: 15386449
• LOTUS: LTS0262101
• wikiData: Q105136584