1-[(1R,3R,8S,9S,10R,13S,14S)-1-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: ef01a8ab-ca01-4fee-9542-5dce6b08f05b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(1R,3R,8S,9S,10R,13S,14S)-1-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC=C6C(=O)C)C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3C[C@@H](CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]6([C@H]5CC=C6C(=O)C)C)O)O)O)O)O)O
• InChI: InChI=1S/C32H48O11/c1-14(33)19-7-8-20-18-6-5-16-11-17(34)12-23(32(16,4)21(18)9-10-31(19,20)3)42-30-28(25(37)22(35)13-40-30)43-29-27(39)26(38)24(36)15(2)41-29/h5,7,15,17-18,20-30,34-39H,6,8-13H2,1-4H3/t15-,17+,18-,20-,21-,22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-/m0/s1
• InChI Key: UFTWXDOGUCZAHB-FPWJWPTPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₁₁
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.31966234 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.30

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	98.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.29%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	92.60%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.35%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.59%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.27%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.38%	97.53%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.40%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.94%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.81%	94.00%
CHEMBL5028	O14672	ADAM10	82.27%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.89%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.63%	89.05%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.47%	85.31%
CHEMBL5255	O00206	Toll-like receptor 4	80.61%	92.50%

Plants that contains it

• Dracaena angustifolia
• Ruscus aculeatus

Cross-Links

• PubChem: 101131627
• LOTUS: LTS0113809
• wikiData: Q105272107