(3R,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Details

• Internal ID: 33e2295a-7292-4dc1-acc7-617b21b7cc95
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (3R,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES (Canonical): CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(C=CC(C)(C)O)O)O)O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O)C
• SMILES (Isomeric): C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)([C@H](/C=C/C(C)(C)O)O)O)O
• InChI: InChI=1S/C36H58O11/c1-31(2,44)14-13-23(39)36(8,45)29-20(38)15-33(5)22-11-9-18-19(35(22,7)24(40)16-34(29,33)6)10-12-25(32(18,3)4)47-30-28(43)27(42)26(41)21(17-37)46-30/h9,13-14,19-23,25-30,37-39,41-45H,10-12,15-17H2,1-8H3/b14-13+/t19-,20-,21-,22+,23+,25-,26-,27+,28-,29+,30+,33+,34-,35+,36+/m1/s1
• InChI Key: XSDOOVLJGDIBHE-GPJNEPDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₁
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.39791266 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.66%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.45%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.57%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.99%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.54%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.83%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.66%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.89%	93.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.42%	86.92%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.79%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.62%	92.50%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.00%	98.00%

Plants that contains it

• Ibervillea sonorae

Cross-Links

• PubChem: 163048765
• LOTUS: LTS0062741
• wikiData: Q105340979