[(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1,4-diacetyloxy-2,3,4-trimethylpentyl]-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate

Details

• Internal ID: 4276ddbb-72c2-432a-80bb-d230fbb65586
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: [(3'S,5S,8R,9S,10S,13S,14S,16S,17R)-3'-[(1R,2S,3S)-1,4-diacetyloxy-2,3,4-trimethylpentyl]-16-hydroxy-3',10-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
• SMILES (Canonical): CC(C(C)C(C)(C)OC(=O)C)C(C1(C2(O1)C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)COC(=O)C)O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@H](C)C(C)(C)OC(=O)C)[C@H]([C@]1([C@]2(O1)[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5)C)COC(=O)C)O)C)OC(=O)C
• InChI: InChI=1S/C35H54O9/c1-19(20(2)31(6,7)43-23(5)38)30(42-22(4)37)33(9)35(44-33)29(40)17-28-26-11-10-24-16-25(39)12-14-32(24,8)27(26)13-15-34(28,35)18-41-21(3)36/h19-20,24,26-30,40H,10-18H2,1-9H3/t19-,20-,24-,26+,27-,28-,29-,30+,32-,33-,34+,35+/m0/s1
• InChI Key: XOJRUWKKDXDTAW-VZSSOFQGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₉
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.37678330 g/mol
• Topological Polar Surface Area (TPSA): 129.00 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	99.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	97.00%	98.03%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.74%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.23%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.07%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.39%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	89.48%	97.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.20%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.14%	95.71%
CHEMBL204	P00734	Thrombin	86.70%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.38%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.91%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.74%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.41%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.02%	91.07%
CHEMBL5028	O14672	ADAM10	82.37%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.36%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.05%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.92%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.50%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.91%	99.17%
CHEMBL1914	P06276	Butyrylcholinesterase	80.58%	95.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.05%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10897408
• LOTUS: LTS0201536
• wikiData: Q105337773