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

Details

• Internal ID: 1dc16ad7-8fbc-45c9-b9de-1351dcef492e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: [(2'S,5S,8R,9S,10S,13S,14S,16S,17R)-2'-[(1R,2S,3S,4R)-1,5-diacetyloxy-4-hydroxy-2,3,4-trimethylpentyl]-16-hydroxy-10,13-dimethyl-3-oxospiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]methyl acetate
• SMILES (Canonical): CC(C(C)C(C)(COC(=O)C)O)C(C1(C2(O1)C(CC3C2(CCC4C3CCC5C4(CCC(=O)C5)C)C)O)COC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@H](C)[C@](C)(COC(=O)C)O)[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)C)O)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H54O10/c1-19(20(2)33(8,41)17-42-21(3)36)30(44-23(5)38)34(18-43-22(4)37)35(45-34)29(40)16-28-26-10-9-24-15-25(39)11-13-31(24,6)27(26)12-14-32(28,35)7/h19-20,24,26-30,40-41H,9-18H2,1-8H3/t19-,20-,24-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-/m0/s1
• InChI Key: INZHZQBWXVTCHA-XEUHGFMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₀
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.37169792 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 3.70

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	99.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	96.38%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	95.33%	97.79%
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	95.25%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.06%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.35%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	91.93%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL1871	P10275	Androgen Receptor	90.46%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.73%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.09%	96.38%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.22%	92.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.63%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.61%	95.56%
CHEMBL5028	O14672	ADAM10	84.16%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.85%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.72%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.07%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.92%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.35%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.76%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%
CHEMBL204	P00734	Thrombin	81.22%	96.01%
CHEMBL340	P08684	Cytochrome P450 3A4	81.19%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.85%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163060760
• LOTUS: LTS0215467
• wikiData: Q105116537