(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Details

• Internal ID: 9b2c9044-08a4-40fe-9eff-06fc43cca925
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
• SMILES (Canonical): CC(CC=CC(C)(C)OO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)OO)[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)O)C)C
• InChI: InChI=1S/C30H50O3/c1-20(9-8-14-25(2,3)33-32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
• InChI Key: QVDQRPBOZUHTCX-CPGXJQKCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 8.00

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
CHEMBL240	Q12809	HERG	99.42%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.88%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.61%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.78%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.39%	97.47%
CHEMBL1937	Q92769	Histone deacetylase 2	90.09%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.90%	96.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL233	P35372	Mu opioid receptor	88.10%	97.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.84%	91.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.34%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	84.45%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.16%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.69%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.66%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.64%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.63%	89.34%
CHEMBL3837	P07711	Cathepsin L	83.41%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.41%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.61%	93.00%
CHEMBL206	P03372	Estrogen receptor alpha	80.59%	97.64%

Plants that contains it

• Euphorbia esula
• Xanthosoma robustum

Cross-Links

• PubChem: 10718718
• LOTUS: LTS0167763
• wikiData: Q105228590