Daturalactone 1

Details

• Internal ID: bbfeefd2-f65c-4e1f-bdce-f9486900f229
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: (2S,3S)-3-[(2R,3S)-3-[(1S,2R,4R,5R,10R,11R,14R,15R,18S)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-6,8,12-trien-15-yl]-2-hydroxybutyl]-2,3-dimethyloxirane-2-carboxylic acid
• SMILES (Canonical): CC(C1CCC2C1(C(=CC3C2C4C(O4)C5(C3(C=CC=C5)C)O)O)C)C(CC6(C(O6)(C)C(=O)O)C)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C(=C[C@H]3[C@H]2[C@@H]4[C@@H](O4)[C@@]5([C@@]3(C=CC=C5)C)O)O)C)[C@@H](C[C@]6([C@@](O6)(C)C(=O)O)C)O
• InChI: InChI=1S/C28H38O7/c1-14(18(29)13-25(3)27(5,35-25)23(31)32)15-8-9-16-20-17(12-19(30)26(15,16)4)24(2)10-6-7-11-28(24,33)22-21(20)34-22/h6-7,10-12,14-18,20-22,29-30,33H,8-9,13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18+,20-,21+,22+,24+,25-,26+,27+,28-/m0/s1
• InChI Key: KXUFVTCHWYNDEX-WKWBEGMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26175355 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 3.30

Synonyms

• NSC 285115
• BRN 5671470
• DTXSID90388783
• Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5,12,17-22-tetrahydroxy-1-oxo-, delta-lactone, (5-alpha,6-alpha,7-alpha,12-alpha,22S)-
• 72055-73-3

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.66%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.31%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.41%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.91%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.96%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.95%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.48%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.77%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.38%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

• Datura ferox
• Datura stramonium

Cross-Links

• PubChem: 3034628
• LOTUS: LTS0068164
• wikiData: Q76149739