3,7,25-Trihydroxycucurbita-5,23-dien-19-al

Details

• Internal ID: f955bc0a-659c-4f93-b7fb-d0f25d0277c2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-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)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=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)C)C
• InChI: InChI=1S/C30H48O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,23-25,32-34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21-,23+,24+,25+,28-,29+,30-/m1/s1
• InChI Key: DIAXRIQADLDGOJ-TZFKRHLPSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.70

Synonyms

• 3,7,25-Trihydroxycucurbita-5,23-dien-19-al
• 3beta,7beta,25-Trihydroxycucurbita-5,23-dien-19-al
• (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• CHEMBL468859
• HY-N10685
• AKOS040763324
• FS-8260
• CS-0634289

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	97.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.19%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.07%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.04%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.01%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.93%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.38%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.94%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.71%	97.09%
CHEMBL5028	O14672	ADAM10	82.24%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.20%	89.34%
CHEMBL1977	P11473	Vitamin D receptor	81.06%	99.43%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.75%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 44577792
• LOTUS: LTS0209494
• wikiData: Q104981081