(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: fe925ee0-8876-4007-87a3-59c74b7eaefa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)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]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
• InChI: InChI=1S/C35H56O6/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/h8-10,21-22,24-33,36-39H,2,7,11-19H2,1,3-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
• InChI Key: FDZUARYEPYKOOJ-AUGXRQBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₆
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.40768950 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 7.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.51%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.38%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.91%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.66%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.00%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.65%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	90.74%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.72%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.71%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	85.62%	99.43%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.16%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.07%	89.00%
CHEMBL202	P00374	Dihydrofolate reductase	84.23%	89.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.32%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.49%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.03%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.01%	99.17%

Plants that contains it

• Alangium salviifolium

Cross-Links

• PubChem: 101630402
• LOTUS: LTS0147730
• wikiData: Q104993884