[(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate

Details

• Internal ID: 648cbbb6-5043-4c3b-902c-2c1fd87f97dc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: [(3R,4S,5S,6S)-4,5-dihydroxy-6-[[(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)OC(=O)C)O)O)CO)C
• SMILES (Isomeric): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)O)O)CO)C
• InChI: InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1
• InChI Key: AGJIAJMCPCZGCE-QBVSUKJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₈
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.39751874 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 4.60

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	99.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.38%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.06%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.10%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.67%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.51%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.48%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	88.83%	93.18%
CHEMBL226	P30542	Adenosine A1 receptor	88.43%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.26%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL5028	O14672	ADAM10	86.63%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.83%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.45%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.14%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.46%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.28%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.21%	94.08%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.92%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.38%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.29%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.01%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.99%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.81%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.18%	94.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.32%	89.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.16%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.01%	98.75%

Plants that contains it

• Acmella calva

Cross-Links

• PubChem: 163045908
• LOTUS: LTS0200755
• wikiData: Q105232421