Kuguacin C

Details

• Internal ID: 1bd30af9-832e-402c-ab45-0d439bb5e9df
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• SMILES (Canonical): CC(CC(=O)C)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)C)O)C)C)C
• SMILES (Isomeric): C[C@H](CC(=O)C)[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)C)C
• InChI: InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1
• InChI Key: IYPOYTOMWGNYHY-QOYGTXLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₃
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.31339520 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.64%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.14%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.56%	94.78%
CHEMBL221	P23219	Cyclooxygenase-1	88.35%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.73%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.34%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.00%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.85%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.81%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.72%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.04%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.27%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.60%	91.07%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 24814304
• LOTUS: LTS0122598
• wikiData: Q105122864