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

Details

• Internal ID: 3bfed2b8-9141-43db-b2f0-160e2c8506fc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O)C)C(C)C
• InChI: InChI=1S/C35H58O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h8-9,16,19-22,24-32,36-41H,7,10-15,17-18H2,1-6H3/b9-8+/t20-,21-,22+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1
• InChI Key: MHWCDULERIZGAT-LTUWSTEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₈
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.41316880 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 4.50

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	99.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.26%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.17%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.36%	96.21%
CHEMBL1977	P11473	Vitamin D receptor	89.56%	99.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.30%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.16%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.67%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.59%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.97%	95.93%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.88%	94.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.71%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.28%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.12%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	82.56%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.62%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.46%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.23%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.84%	97.14%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.41%	95.00%

Plants that contains it

• Beaucarnea recurvata

Cross-Links

• PubChem: 101427638
• LOTUS: LTS0153398
• wikiData: Q105164297