(3R,7R,8R,9S,13S,14R,17S)-3-hydroxy-17-[(E,2S)-6-hydroxy-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: 2e16fd28-cd04-4235-bcc8-bb6dc8782691
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3R,7R,8R,9S,13S,14R,17S)-3-hydroxy-17-[(E,2S)-6-hydroxy-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)O)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)O)[C@@H]1CC[C@]2([C@]1(CC[C@]3([C@@H]2[C@@H](C=C4C3CC[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/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22?,24+,25-,26+,27-,28+,29-,30+,31-,34-,35+,36-/m0/s1
• InChI Key: BOHOBTRHAFBJOW-XWOWXHQDSA-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: 3.10

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	98.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.49%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.29%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.91%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.85%	96.61%
CHEMBL1977	P11473	Vitamin D receptor	87.73%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.86%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.93%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.40%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	83.50%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.28%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.20%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.82%	89.00%
CHEMBL5028	O14672	ADAM10	82.60%	97.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.72%	92.86%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.77%	100.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 133564738
• LOTUS: LTS0042114
• wikiData: Q104399381