Diosbulbisin A

Details

• Internal ID: b334ad02-bc0d-4f3f-a10d-207b75ed0619
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6=CC(=O)CCC56C)C)O)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O)C)OC1
• InChI: InChI=1S/C27H40O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h13,16-17,20-23,29H,5-12,14-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1
• InChI Key: WLLNUCAYTNIDKH-PJCZRSNLSA-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): 55.80 Ų
• XlogP: 4.40

Synonyms

• CHEMBL1076246

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
CHEMBL1994	P08235	Mineralocorticoid receptor	97.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.20%	97.09%
CHEMBL1871	P10275	Androgen Receptor	91.89%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.42%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	90.26%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.73%	93.40%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.53%	94.78%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.49%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.45%	91.49%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.89%	97.28%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.71%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.12%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.75%	92.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.29%	85.30%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 44606419
• LOTUS: LTS0182365
• wikiData: Q105308039