(9R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-3-oxo-hexyl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

Details

• Internal ID: c4055c3e-8f1a-46ce-ba33-6b7f6d438076
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (9R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES (Canonical): CC(CC(=O)CC(C)(C)O)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C
• SMILES (Isomeric): C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C
• InChI: InChI=1S/C30H44O5/c1-18(14-19(32)16-26(2,3)35)20-10-11-29(7)25-23(33)15-22-21(8-9-24(34)27(22,4)5)30(25,17-31)13-12-28(20,29)6/h15,17-18,20-21,25,35H,8-14,16H2,1-7H3/t18-,20-,21?,25?,28-,29+,30-/m1/s1
• InChI Key: WNMQUAQQKAOULJ-HBLDFKIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₅
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.31887450 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 3.30

Synonyms

• (8xi,9beta)-25-Hydroxy-10,14-dimethyl-1,7,23-trioxo-4,9-cyclo-9,10-secocholest-5-ene-9-carbaldehyde
• (9R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-3-oxo-hexyl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	93.92%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.33%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.51%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.24%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.27%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.92%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.78%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.62%	93.04%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.40%	96.38%
CHEMBL5028	O14672	ADAM10	81.20%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.93%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.12%	89.34%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 49768544
• LOTUS: LTS0244449
• wikiData: Q105309161