[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 5b8dda20-4126-47c6-a759-28ec44991c4b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CCC(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C(=C)C
• SMILES (Isomeric): CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C)C(=C)C
• InChI: InChI=1S/C34H56O2/c1-10-25(22(2)3)12-11-23(4)26-15-17-32(9)28-14-13-27-30(6,7)29(36-24(5)35)16-18-33(27)21-34(28,33)20-19-31(26,32)8/h23,25-29H,2,10-21H2,1,3-9H3/t23-,25+,26-,27-,28-,29+,31-,32+,33-,34+/m1/s1
• InChI Key: FKOIYZJFULCGFU-TUFCAKTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₂
• Molecular Weight: 496.80 g/mol
• Exact Mass: 496.42803102 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.50

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	98.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.82%	91.19%
CHEMBL233	P35372	Mu opioid receptor	88.30%	97.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.06%	93.00%
CHEMBL2581	P07339	Cathepsin D	87.52%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.20%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.98%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.79%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.74%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.76%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.71%	82.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.53%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.35%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.13%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.12%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.77%	92.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.25%	95.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.67%	94.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.64%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.35%	92.86%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.42%	97.47%

Plants that contains it

• Polypodium fauriei

Cross-Links

• PubChem: 163061141
• LOTUS: LTS0208265
• wikiData: Q104996712