Asebotoxin IV

Details

• Internal ID: 3d9dace4-a9cf-4faf-9991-aa7425524133
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids
• IUPAC Name: [(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-2,4,6,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
• SMILES (Canonical): CCC(=O)OC1C(C23CC(C(C2O)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O)O
• SMILES (Isomeric): CCC(=O)O[C@@H]1[C@H]([C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O)O
• InChI: InChI=1S/C23H38O8/c1-6-15(25)31-18-17(27)22-10-20(4,28)11(16(22)26)7-8-12(22)21(5,29)13-9-14(24)19(2,3)23(13,18)30/h11-14,16-18,24,26-30H,6-10H2,1-5H3/t11-,12+,13+,14+,16-,17-,18-,20-,21-,22-,23+/m1/s1
• InChI Key: UDJBPAUQWLWDFT-HGAVMHFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₈
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.25666817 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 0.30

Synonyms

• 33476-73-2
• Grayanotoxane-3,5,6,7,10,14,16-heptol, 6-propanoate, (3beta,6beta,7alpha,14R)-

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	97.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.85%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.28%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.26%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.73%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.28%	97.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.05%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.73%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.45%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	84.56%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.49%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.07%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.11%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.31%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.02%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.92%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.17%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.14%	95.89%

Plants that contains it

• Pieris formosa
• Pieris japonica

Cross-Links

• PubChem: 75124255
• LOTUS: LTS0123315
• wikiData: Q105270388