(3S,7S,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

Details

• Internal ID: f21e0c69-5bd5-451d-b931-b9b5a726b55d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (3S,7S,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES (Canonical): CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)O)C=O)C)C
• SMILES (Isomeric): C[C@H](C[C@H](C=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@@]4([C@H]3[C@H](C=C5[C@@H]4CC[C@@H](C5(C)C)O)O)C=O)C)C
• InChI: InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21+,22-,23+,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
• InChI Key: WCYLDCDQWJYEPO-FFYRHSHSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₉
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.40808342 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.24%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.86%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.09%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.08%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.07%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.21%	97.25%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162933519
• LOTUS: LTS0116189
• wikiData: Q105302172