[2-(6,6a-dihydroxy-10a-methyl-10-oxo-5,6,7,10b,11,12-hexahydro-4bH-chrysen-2-yl)-5-methyl-6-oxoheptan-3-yl] formate

Details

• Internal ID: db219f1c-2b96-4550-bc0e-fb8084aa89e0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids
• IUPAC Name: [2-(6,6a-dihydroxy-10a-methyl-10-oxo-5,6,7,10b,11,12-hexahydro-4bH-chrysen-2-yl)-5-methyl-6-oxoheptan-3-yl] formate
• SMILES (Canonical): CC(CC(C(C)C1=CC2=C(C=C1)C3CC(C4(CC=CC(=O)C4(C3CC2)C)O)O)OC=O)C(=O)C
• SMILES (Isomeric): CC(CC(C(C)C1=CC2=C(C=C1)C3CC(C4(CC=CC(=O)C4(C3CC2)C)O)O)OC=O)C(=O)C
• InChI: InChI=1S/C28H36O6/c1-16(18(3)30)12-24(34-15-29)17(2)19-7-9-21-20(13-19)8-10-23-22(21)14-26(32)28(33)11-5-6-25(31)27(23,28)4/h5-7,9,13,15-17,22-24,26,32-33H,8,10-12,14H2,1-4H3
• InChI Key: WWSUYOFXTFJUAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₆
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25118886 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.40

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
CHEMBL4040	P28482	MAP kinase ERK2	99.51%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.67%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	97.01%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.19%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.07%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.81%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.84%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.57%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.38%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.82%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.44%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.38%	90.24%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.79%	95.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.40%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.32%	91.07%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.73%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.53%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.43%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.15%	89.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.53%	94.00%

Plants that contains it

• Salpichroa origanifolia

Cross-Links

• PubChem: 162952921
• LOTUS: LTS0221714
• wikiData: Q105314264