(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

Details

• Internal ID: 7c9fecf5-3561-4876-acfc-da092ff3204b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
• SMILES (Canonical): CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C
• InChI: InChI=1S/C30H50O5/c1-18(7-10-22(31)25(2,3)35)19-11-13-27(5)20-8-9-21-28(6,24(33)34)23(32)12-14-29(21)17-30(20,29)16-15-26(19,27)4/h18-23,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,19-,20+,21+,22+,23+,26-,27+,28+,29-,30+/m1/s1
• InChI Key: ICVCUOLJHZIXBL-RQTAIFRDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₅
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.36582469 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.60

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	98.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.83%	96.61%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.83%	85.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.12%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.75%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.65%	89.34%
CHEMBL233	P35372	Mu opioid receptor	88.46%	97.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.15%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.92%	94.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.78%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.14%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.90%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.69%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.44%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.27%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.04%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	83.83%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.78%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.48%	95.69%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.38%	82.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.19%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.63%	95.89%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.57%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.48%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.38%	82.50%

Plants that contains it

• Stenostomum acutatum

Cross-Links

• PubChem: 101116501
• LOTUS: LTS0073130
• wikiData: Q105111180