Kuguacin L

Details

• Internal ID: bbafc107-523d-4e28-a67b-5a42504ed68b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,5S,8R,9R,12S)-8-[(2S)-1-hydroxypropan-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-dione
• SMILES (Canonical): CC(CO)C1CCC2(C1(CCC34C2C=CC5(C3CCC(=O)C5(C)C)OC4=O)C)C
• SMILES (Isomeric): C[C@H](CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2C=C[C@]5(C3CCC(=O)C5(C)C)OC4=O)C)C
• InChI: InChI=1S/C25H36O4/c1-15(14-26)16-8-10-23(5)17-9-11-25-18(6-7-19(27)21(25,2)3)24(17,20(28)29-25)13-12-22(16,23)4/h9,11,15-18,26H,6-8,10,12-14H2,1-5H3/t15-,16-,17?,18?,22-,23+,24+,25-/m1/s1
• InChI Key: ZUDJUVFQGPNIMI-DMYKYEHPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₄
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.26135963 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.20

Synonyms

• [(1S)-2-hydroxy-1-methyl-ethyl]-tetramethyl-[?]dione
• (5R,9S,13R,14S,17R)-17-(1-Hydroxypropan-2-yl)-4,4,13,14-tetramethyl-1,8,10,11,12,13,14,15,16,17-decahydro-2H-5,9-(epoxymethano)cyclopenta[a]phenanthrene-3,18(4H)-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	96.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.30%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.86%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.45%	82.69%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 49768548
• LOTUS: LTS0170408
• wikiData: Q105383518