(1R,2R,7S,9R,11R,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

Details

• Internal ID: 7f41d375-6723-4a35-84ac-2549910e7a2a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (1R,2R,7S,9R,11R,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
• SMILES (Canonical): CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)CC6C7(C3(C(=O)CCC7)C)O6
• SMILES (Isomeric): C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@]2([C@H]4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)C[C@@H]6[C@]7([C@@]3(C(=O)CCC7)C)O6
• InChI: InChI=1S/C28H40O6/c1-23-13-18(19(14-23)33-22(30)26(23,4)31)27(32)11-8-16-15-12-21-28(34-21)9-5-6-20(29)25(28,3)17(15)7-10-24(16,27)2/h15-19,21,31-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,21-,23-,24+,25+,26+,27-,28-/m1/s1
• InChI Key: PFSSPHXISVKZBM-QJGBKISGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₆
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.28248899 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: 3.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.82%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.96%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.86%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.62%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.22%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.67%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	85.48%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.51%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.41%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	83.50%	95.38%
CHEMBL1914	P06276	Butyrylcholinesterase	83.48%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.65%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.63%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.92%	96.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.63%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.53%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.50%	92.50%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.05%	94.50%

Plants that contains it

• Saracha nigribaccata

Cross-Links

• PubChem: 163191180
• LOTUS: LTS0119343
• wikiData: Q105207959