[(3R,8R,9S,10R,13S,14R,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

Details

• Internal ID: 63e4ae47-eeaa-4944-a60f-cb9b66db1e3b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3R,8R,9S,10R,13S,14R,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1CCC(=NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H](C[C@H]3[C@@]2(CC[C@H]4[C@@H]3CC=C5[C@@]4(CC[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)OC(=O)C
• InChI: InChI=1S/C35H55NO8/c1-18-6-9-26(36-16-18)19(2)29-27(42-20(3)38)15-25-23-8-7-21-14-22(10-12-34(21,4)24(23)11-13-35(25,29)5)43-33-32(41)31(40)30(39)28(17-37)44-33/h7,18-19,22-25,27-33,37,39-41H,6,8-17H2,1-5H3/t18-,19+,22+,23-,24-,25+,27+,28+,29-,30+,31-,32+,33+,34-,35-/m0/s1
• InChI Key: HVBLJFJOQGJVJC-MJDYTUBYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₅NO₈
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.39276771 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.89%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.69%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.93%	94.08%
CHEMBL237	P41145	Kappa opioid receptor	91.69%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.62%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.13%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.97%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.65%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.67%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL5028	O14672	ADAM10	85.76%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.19%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.48%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.22%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.61%	94.97%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.61%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.60%	97.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.52%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.15%	99.00%

Plants that contains it

• Solanum havanense

Cross-Links

• PubChem: 163015831
• LOTUS: LTS0077503
• wikiData: Q105034176