Leptodienone B

Details

• Internal ID: feef10cf-0a85-4abf-9535-7a31a3c50db3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4E,8E,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
• SMILES (Canonical): CC1=CCCC(=CC(=O)CC2(C(O2)CC(CC1)C(=C)C)C)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/C(=O)C[C@@]2([C@H](O2)C[C@@H](CC1)C(=C)C)C)/C
• InChI: InChI=1S/C20H30O2/c1-14(2)17-10-9-15(3)7-6-8-16(4)11-18(21)13-20(5)19(12-17)22-20/h7,11,17,19H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,19-,20-/m1/s1
• InChI Key: UCOLQSNNKIYDRU-QCUFSLSGSA-N
• Popularity: 1 reference 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): 29.60 Ų
• XlogP: 4.10

Synonyms

• CHEMBL522901
• (1R,4E,8E,12R,14R)-1,5,9-Trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.04%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL1871	P10275	Androgen Receptor	90.23%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.74%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.31%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	85.54%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.48%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.30%	96.61%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.17%	86.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.27%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.06%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.98%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.45%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25110933
• LOTUS: LTS0238141
• wikiData: Q104074031