(1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-15-[(2R,4S)-4-methoxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

Details

• Internal ID: 969742f5-af1d-454f-a3a5-9b1621dca081
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-15-[(2R,4S)-4-methoxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• SMILES (Canonical): CC(C)C(=C)C(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C)OC
• SMILES (Isomeric): C[C@H](C[C@@H](C(=C)C(C)C)OC)[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)C)C
• InChI: InChI=1S/C33H56O2/c1-21(2)23(4)25(34-9)19-22(3)24-13-15-31(8)27-12-11-26-29(5,6)28(35-10)14-16-32(26)20-33(27,32)18-17-30(24,31)7/h21-22,24-28H,4,11-20H2,1-3,5-10H3/t22-,24-,25+,26+,27+,28+,30-,31+,32-,33+/m1/s1
• InChI Key: UKMAVBUZVJUBHV-XSIRGDQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₂
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.42803102 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 10.10

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	98.18%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL240	Q12809	HERG	95.98%	89.76%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.26%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.96%	92.62%
CHEMBL3837	P07711	Cathepsin L	90.19%	96.61%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	89.71%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.99%	95.17%
CHEMBL233	P35372	Mu opioid receptor	88.46%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.04%	95.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.73%	96.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.27%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.25%	99.18%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.69%	92.88%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.29%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	82.52%	94.75%
CHEMBL1255126	O15151	Protein Mdm4	82.29%	90.20%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.18%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.74%	98.75%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.70%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.32%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.32%	93.00%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 21629528
• LOTUS: LTS0150641
• wikiData: Q105274680