(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecan-6-ol

Details

• Internal ID: c9b32a7e-eb75-41e5-872b-23a44bfc4269
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: 15-(6-hydroxy-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)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• SMILES (Isomeric): CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)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
• InChI Key: JSPGKOBNHWTKNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL240	Q12809	HERG	91.52%	89.76%
CHEMBL206	P03372	Estrogen receptor alpha	89.84%	97.64%
CHEMBL1977	P11473	Vitamin D receptor	89.07%	99.43%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.97%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.80%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	88.68%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.37%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.13%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.56%	91.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.47%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.26%	93.00%
CHEMBL233	P35372	Mu opioid receptor	84.85%	97.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.84%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.67%	92.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.13%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	82.61%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.58%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.57%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.52%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.49%	85.31%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.22%	97.47%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.21%	99.17%

Plants that contains it

• Aglaia rubiginosa
• Artemisia argyi
• Artocarpus altilis
• Artocarpus heterophyllus
• Euphorbia bungei
• Euphorbia cyparissias
• Euphorbia esula
• Euphorbia myrsinites
• Euphorbia pulcherrima
• Guarea guidonia
• Guarea macrophylla
• Houttuynia cordata
• Lippia mexicana
• Trichilia pallida

Cross-Links

• PubChem: 496638
• LOTUS: LTS0044138
• wikiData: Q104169830