Excoecariatoxin

Details

• Internal ID: b717ca2a-ad88-4ab8-a3d1-24d65e64250e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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): CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
• SMILES (Isomeric): CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
• InChI: InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1
• InChI Key: CZCPFHFUOUQBDL-NBYZGKQKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₈
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.27231823 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 3.60

Synonyms

• Terpenoid EA-I
• 92219-48-2
• 22,23,24,25-Tetradehydro-simplexin
• C09198
• CHEBI:9456
• Q27108400
• dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[(1E,3E)-nona-1,3-dienyl][?]one
• (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.22%	97.79%
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.82%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	92.48%	98.03%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	91.98%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.97%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.82%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.96%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.81%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.72%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.17%	92.32%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.90%	94.80%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.65%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.39%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.30%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.95%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.25%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.10%	89.34%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.23%	86.00%

Plants that contains it

• Diarthron vesiculosum
• Excoecaria cochinchinensis
• Lasiosiphon kraussianus
• Wikstroemia monticola

Cross-Links

• PubChem: 5281400
• LOTUS: LTS0088665
• wikiData: Q27108400