(1S,2S,4R,5S,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Details

• Internal ID: dfee9097-af82-4213-9f80-1961ac6e4938
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,4R,5S,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)C)C)C6CC7(C(O7)(C(=O)O6)C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)C)C)[C@@H]6C[C@]7([C@](O7)(C(=O)O6)C)C
• InChI: InChI=1S/C29H40O5/c1-15(19-14-27(4)29(6,34-27)24(31)32-19)16-9-10-17-21-18(11-13-25(16,17)2)28(5)20(30)8-7-12-26(28,3)23-22(21)33-23/h7-8,15-19,21-23H,9-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,22-,23-,25+,26+,27-,28-,29+/m0/s1
• InChI Key: VATICISJQPGSBB-QDHGPQEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₅
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.28757437 g/mol
• Topological Polar Surface Area (TPSA): 68.40 Ų
• XlogP: 5.50

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	96.58%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.94%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.84%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.11%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.03%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.77%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.69%	93.04%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.96%	80.96%
CHEMBL1937	Q92769	Histone deacetylase 2	87.83%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.87%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.46%	85.31%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.49%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.29%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.92%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.07%	85.30%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.56%	92.62%
CHEMBL1871	P10275	Androgen Receptor	80.92%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.56%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.56%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Mandragora officinarum

Cross-Links

• PubChem: 163185652
• LOTUS: LTS0224768
• wikiData: Q105282971