[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4S,5S)-5,6-dimethyl-4-propan-2-ylhept-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: 33919a51-8baf-455f-aa46-4f75bcb91276
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4S,5S)-5,6-dimethyl-4-propan-2-ylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC(C)C(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C(C)C(=C)C
• SMILES (Isomeric): C[C@H](C[C@H]([C@H](C)C(=C)C)C(C)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
• InChI: InChI=1S/C36H60O2/c1-22(2)25(6)27(23(3)4)20-24(5)28-14-16-34(11)30-13-12-29-32(8,9)31(38-26(7)37)15-17-35(29)21-36(30,35)19-18-33(28,34)10/h23-25,27-31H,1,12-21H2,2-11H3/t24-,25-,27+,28-,29+,30+,31+,33-,34+,35-,36+/m1/s1
• InChI Key: KCBLTSLTPXUEEF-GLTNLWGHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₂
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.45933115 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 12.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.95%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.91%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.21%	90.24%
CHEMBL3837	P07711	Cathepsin L	90.48%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.37%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.72%	97.47%
CHEMBL268	P43235	Cathepsin K	86.68%	96.85%
CHEMBL340	P08684	Cytochrome P450 3A4	86.67%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.88%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.91%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.73%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.16%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.13%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.36%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.29%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.99%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.92%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.86%	95.71%
CHEMBL4208	P20618	Proteasome component C5	81.56%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.48%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.22%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.20%	94.33%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 162877775
• LOTUS: LTS0212039
• wikiData: Q105138660