(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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;(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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: 275dc1de-3bf2-4b77-8895-de24170b041e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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;(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-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(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C.CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C.CCC(CCC(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](CC[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)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C.CC[C@H](CC[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)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C.CC[C@H](CC[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)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(=C)C
• InChI: InChI=1S/2C35H60O6.C35H58O6/c3*1-7-22(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/h2*10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3;10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t3*21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33?,34+,35-/m111/s1
• InChI Key: OHVYCELRHUJPFH-CZVRGWHYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₅H₁₇₈O₁₈
• Molecular Weight: 1728.50 g/mol
• Exact Mass: 1728.30467366 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 0.00

Synonyms

• AKOS040732803
• CS-0110976

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	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.57%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.02%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.36%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.10%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.04%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.22%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	87.45%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	83.43%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.21%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.02%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 145925703
• LOTUS: LTS0172008
• wikiData: Q104250918