Pedilstatin

Details

• Internal ID: fbe76850-c8d3-4171-942c-97a838801081
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate
• SMILES (Canonical): CCCC=CC=CC(=O)OC1C(C2(C3C=C(C(=O)C3CC(=CC2C4C1(C4(C)C)OC(=O)C)CO)C)O)C
• SMILES (Isomeric): CCC/C=C/C=C\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C
• InChI: InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
• InChI Key: ALKHEZOKTHCOBM-GTBZSHDQSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₇
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.27740361 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.50

Synonyms

• CHEBI:743
• 4-deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate
• (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate
• 12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate
• 70028-76-1
• CHEMBL519593
• LMPR0104330004
• Q27105346
• 13-O-Acetyl-12-O-(Z,E)-2,4-octadienoyl-4-desoxyphorbol
• (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl rel-(2Z,4E)-octa-2,4
• [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-octa-2,4-dienoate
• 2,4-octadienoic acid, (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl
• InChI=1/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s
• Octa-2,4-dienoic acid 9a-acetoxy-7b-hydroxy-3-hydroxymethyl-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl ester

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	97.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.98%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.03%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.56%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	84.50%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	83.39%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.93%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.71%	89.34%

Plants that contains it

• Euphorbia tithymaloides

Cross-Links

• PubChem: 643665
• LOTUS: LTS0172066
• wikiData: Q27105346