Kuguacin A

Details

• Internal ID: 4deaf0f0-d50f-43c7-b7e7-a25370b936b1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-oxo-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde
• SMILES (Canonical): CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)C)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]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C=O)C)C
• InChI: InChI=1S/C30H46O4/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/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21-,24+,25+,28-,29+,30-/m1/s1
• InChI Key: HJGYRKQQQWEVSH-XPWZOVIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80

Synonyms

• DTXSID601047948
• 1009343-97-8

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	96.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.44%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.52%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.39%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.77%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.75%	91.07%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.18%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.02%	93.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.48%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.95%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.54%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	83.57%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.20%	97.09%
CHEMBL1977	P11473	Vitamin D receptor	81.47%	99.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.25%	94.45%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 24814302
• LOTUS: LTS0240147
• wikiData: Q105029249