Kuguacin P

Details

• Internal ID: d006af34-1f6b-4ead-821a-8f524b0246ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,5S,8R,9R,12R)-5,9,17,17-tetramethyl-8-[(2R)-4-oxopentan-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecane-3,16-dione
• SMILES (Canonical): CC(CC(=O)C)C1CCC2(C1(CCC34C2C(=O)CC5(C3CCC(=O)C5(C)C)OC4)C)C
• SMILES (Isomeric): C[C@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2C(=O)C[C@]5(C3CCC(=O)C5(C)C)OC4)C)C
• InChI: InChI=1S/C27H40O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20,22H,7-15H2,1-6H3/t16-,18-,20?,22?,24-,25+,26-,27-/m1/s1
• InChI Key: NHXVFBTWUGMIIZ-BHAYZWHJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₄
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.29265975 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.90

Synonyms

• tetramethyl-[(1R)-1-methyl-3-oxo-butyl][?]dione
• (5R,9R,13R,14S,17R)-4,4,13,14-Tetramethyl-17-(4-oxopentan-2-yl)decahydro-2H-5,9-(epoxymethano)cyclopenta[a]phenanthrene-3,7(4H,6H)-dione

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	96.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.97%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.10%	93.04%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.62%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.45%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.99%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.45%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.60%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.63%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.26%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.04%	90.71%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 49768552
• LOTUS: LTS0187511
• wikiData: Q105179649