Daphnetoxin,12-hydroxy

Details

• Internal ID: 9c65fbaf-50bd-4ee7-ab91-3e1b130dd1ce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: 6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
• SMILES (Canonical): CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)O
• SMILES (Isomeric): CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)O
• InChI: InChI=1S/C27H30O9/c1-12(2)25-19(30)14(4)26-16-10-13(3)18(29)24(16,32)22(31)23(11-28)20(33-23)17(26)21(25)34-27(35-25,36-26)15-8-6-5-7-9-15/h5-10,14,16-17,19-22,28,30-32H,1,11H2,2-4H3
• InChI Key: ATCCMDINGQUBOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₉
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.18898253 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.50

Synonyms

• DAPHNETOXIN,12-HYDROXY
• 35302-50-2
• Daphnetoxin, 12-hydroxy-
• NSC239073
• NSC 239073
• 6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a,10-trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-
• DTXSID80952639
• ATCCMDINGQUBOE-UHFFFAOYSA-N
• NSC-239073
• 30277-03-3
• 5,5a,10-Trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-phenyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.09%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	96.40%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.23%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.19%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.90%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	83.85%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	81.66%	94.75%

Plants that contains it

• Daphne acutiloba
• Daphne mezereum

Cross-Links

• PubChem: 99841
• LOTUS: LTS0026353
• wikiData: Q82931303