(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]heptan-2-yl]-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol

Details

• Internal ID: 3de1a574-54db-431a-b59c-9094f66f06f3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]heptan-2-yl]-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
• SMILES (Canonical): CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4(C3(CCC(C4)O)C)O)O)O)C)O)CCOC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[C@H](CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C)C)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H]([C@@]5([C@@]4(CC[C@@H](C5)O)C)O)O)O)C)O
• InChI: InChI=1S/C35H62O11/c1-18(2)20(10-13-45-31-29(42)28(41)27(40)24(17-36)46-31)7-6-19(3)22-14-23(38)30-32(22,4)11-9-25-33(5)12-8-21(37)15-35(33,44)26(39)16-34(25,30)43/h18-31,36-44H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1
• InChI Key: BWKRVZHYSNJWBL-UFKONUOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₁₁
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.42921279 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 2.20

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	97.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.09%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.06%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	91.97%	92.98%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.33%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.31%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	90.81%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	90.27%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.08%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.87%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.34%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.17%	96.61%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.14%	96.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.05%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	83.68%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.30%	95.58%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.26%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.05%	97.79%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.69%	94.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.13%	97.33%
CHEMBL202	P00374	Dihydrofolate reductase	82.12%	89.92%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.08%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.75%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.67%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.88%	82.69%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.60%	96.67%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.55%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.37%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.31%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21595602
• LOTUS: LTS0212096
• wikiData: Q104947315