(2R,3R,4S,5S,6R)-2-[[(3S,8R,9R,10R,13R,14R,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

Details

• Internal ID: 57e9ee6a-627c-4b9e-8bf7-0a6cd6051eb5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,8R,9R,10R,13R,14R,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
• SMILES (Canonical): 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)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/C35H60O6/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/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1
• InChI Key: NPJICTMALKLTFW-IBPJKQSTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₀O₆
• Molecular Weight: 576.80 g/mol
• Exact Mass: 576.43898963 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 7.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.95%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.40%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	93.28%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.19%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.00%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.45%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.58%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.45%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.76%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.29%	89.05%
CHEMBL237	P41145	Kappa opioid receptor	82.87%	98.10%

Plants that contains it

• Azadirachta indica
• Bombax ceiba
• Manilkara hexandra
• Pyrus pashia
• Solanum virginianum
• Trachelospermum asiaticum

Cross-Links

• PubChem: 163042754
• LOTUS: LTS0166127
• wikiData: Q105183051