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

Details

• Internal ID: 7ba52a76-8d9e-4f2c-bab7-139299d2be9f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3R,7R,8R,9S,10S,13S,14R,17S)-3-hydroxy-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
• SMILES (Isomeric): C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@]3([C@@H]2[C@@H](C=C4[C@@H]3CC[C@H](C4(C)C)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C=O)C)C
• InChI: InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+/t21-,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,35-,36+,37-/m0/s1
• InChI Key: HPSVQEWDZSDXRG-LVQJIGNDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₉
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.42373349 g/mol
• Topological Polar Surface Area (TPSA): 146.00 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	98.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.11%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.75%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.40%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.79%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.14%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.65%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.30%	91.07%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.68%	97.36%
CHEMBL5028	O14672	ADAM10	83.20%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	82.50%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.27%	97.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.83%	92.86%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.46%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.20%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.15%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.91%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 133562409
• LOTUS: LTS0240291
• wikiData: Q105031871