methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

Details

• Internal ID: 13caeef7-b0d8-4d48-9c85-64de25316b97
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
• IUPAC Name: methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CC(C4=O)(C(=O)OC)O)C)C
• SMILES (Isomeric): C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@](C4=O)(C(=O)OC)O)C)C
• InChI: InChI=1S/C28H42O4/c1-17(2)8-7-9-18(3)20-12-13-21-19-10-11-23-24(29)28(31,25(30)32-6)16-27(23,5)22(19)14-15-26(20,21)4/h8,11,18-22,31H,7,9-10,12-16H2,1-6H3/t18-,19+,20-,21+,22+,26-,27-,28+/m1/s1
• InChI Key: OXCLERMCUJFPAJ-JYHGMIBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.30

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.09%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.07%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.66%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.41%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	86.16%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.08%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.65%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.62%	85.30%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.71%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.69%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.55%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	83.53%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.37%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.03%	92.88%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.15%	96.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.92%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.39%	90.08%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.23%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15608828
• LOTUS: LTS0074925
• wikiData: Q105202503