(1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene

Details

• Internal ID: 77bb062b-737d-468f-9d25-6ae11297595f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,3E,7E,11R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7,12-triene
• SMILES (Canonical): CC1=CCCC(=CCC2CC=C(C(C2(C)C)CC1)C)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/C[C@@H]2CC=C([C@H](C2(C)C)CC1)C)/C
• InChI: InChI=1S/C20H32/c1-15-7-6-8-16(2)10-14-19-17(3)11-13-18(12-9-15)20(19,4)5/h8-9,11,18-19H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+/t18-,19-/m1/s1
• InChI Key: QNMSLJUGAUPVTC-TXLKRMSRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 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	92.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.58%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.44%	90.17%
CHEMBL1871	P10275	Androgen Receptor	80.94%	96.43%

Plants that contains it

• Bursera suntui

Cross-Links

• PubChem: 101382707
• LOTUS: LTS0097008
• wikiData: Q105224546