Kammogenin

Details

• Internal ID: a88e9be1-8f4c-41bb-97bf-16328d319285
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
• InChI: InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
• InChI Key: VSDHOXTXGGJBPB-CIKVEIHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₅
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.28757437 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.00

Synonyms

• Kamogenin
• 564-44-3
• (25R)-12-oxo-spirost-5-en-2alpha,3beta-diol
• (25R)-2alpha,3beta-dihydroxy-spirost-5-en-12-one
• CHEBI:186902
• LMST01080040
• (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

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	94.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.30%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.87%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.21%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.81%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.31%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.03%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.77%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.71%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	83.21%	95.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.16%	95.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.52%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.24%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.27%	94.45%

Plants that contains it

• Yucca faxoniana

Cross-Links

• PubChem: 12305426
• LOTUS: LTS0092973
• wikiData: Q76422752