[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate

Details

• Internal ID: 7587cd1c-48c7-4c2b-b134-33d1551ad64e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
• SMILES (Canonical): CCCCCC1C(O1)CC=CCCCCCCCC(=O)OC2CCC34CC35CCC6(C(CCC6(C5CCC4C2C)C)C(C)CCC(=C)C(C)C)C
• SMILES (Isomeric): CCCCC[C@@H]1[C@H](O1)C/C=C\CCCCCCCC(=O)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H](CC[C@]6([C@@H]5CC[C@H]4[C@@H]2C)C)[C@H](C)CCC(=C)C(C)C)C
• InChI: InChI=1S/C48H80O3/c1-9-10-17-20-41-42(50-41)21-18-15-13-11-12-14-16-19-22-44(49)51-40-28-30-47-33-48(47)32-31-45(7)38(36(5)24-23-35(4)34(2)3)27-29-46(45,8)43(48)26-25-39(47)37(40)6/h15,18,34,36-43H,4,9-14,16-17,19-33H2,1-3,5-8H3/b18-15-/t36-,37+,38-,39+,40+,41-,42-,43+,45-,46+,47-,48+/m1/s1
• InChI Key: DQNQHBPMYYLQDU-FMWRQUASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₃
• Molecular Weight: 705.10 g/mol
• Exact Mass: 704.61074641 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 16.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.89%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	98.16%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.86%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.73%	99.17%
CHEMBL233	P35372	Mu opioid receptor	97.29%	97.93%
CHEMBL240	Q12809	HERG	97.09%	89.76%
CHEMBL299	P17252	Protein kinase C alpha	96.74%	98.03%
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.32%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.18%	92.86%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.13%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.58%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.95%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.95%	96.38%
CHEMBL325	Q13547	Histone deacetylase 1	92.22%	95.92%
CHEMBL5255	O00206	Toll-like receptor 4	92.21%	92.50%
CHEMBL230	P35354	Cyclooxygenase-2	92.18%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	92.17%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.76%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	91.28%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.24%	96.47%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.08%	96.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.39%	95.71%
CHEMBL1914	P06276	Butyrylcholinesterase	90.33%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.67%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.16%	97.29%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	88.61%	99.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.22%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.53%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.82%	96.77%
CHEMBL236	P41143	Delta opioid receptor	86.45%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.42%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.30%	89.05%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.12%	85.94%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.89%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.83%	95.58%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.16%	91.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.76%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	84.51%	100.00%
CHEMBL4072	P07858	Cathepsin B	84.31%	93.67%
CHEMBL237	P41145	Kappa opioid receptor	83.80%	98.10%
CHEMBL3837	P07711	Cathepsin L	83.66%	96.61%
CHEMBL3045	P05771	Protein kinase C beta	83.64%	97.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.63%	93.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.59%	96.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.56%	82.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.46%	97.53%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.92%	91.81%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.83%	98.75%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.66%	85.31%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.46%	98.33%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.86%	95.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.47%	90.08%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.11%	92.88%

Plants that contains it

• Corymbia citriodora

Cross-Links

• PubChem: 162872523
• LOTUS: LTS0135026
• wikiData: Q104987050