2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: cfc0a55f-db55-4630-b544-79ffec29229f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: 2-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
• SMILES (Isomeric): CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
• InChI: InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3
• InChI Key: ITYGLICZKGWOPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₆
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.42333957 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.70

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	98.98%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.49%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.85%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.79%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.94%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	90.68%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.92%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.52%	93.56%
CHEMBL1977	P11473	Vitamin D receptor	89.08%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.30%	94.23%
CHEMBL237	P41145	Kappa opioid receptor	86.17%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.20%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.15%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.67%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.70%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.26%	95.56%

Plants that contains it

• Ardisia mamillata
• Camellia sinensis
• Chrysophyllum africanum
• Drymaria cordata
• Erigeron canadensis
• Havardia albicans
• Prunella vulgaris
• Silene firma

Cross-Links

• PubChem: 73157301
• LOTUS: LTS0274888
• wikiData: Q105120380