Cicutoxin

Details

• Internal ID: 1e8d5291-0e10-4931-a577-bf801c07fbff
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
• SMILES (Canonical): CCCC(C=CC=CC=CC#CC#CCCCO)O
• SMILES (Isomeric): CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
• InChI: InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1
• InChI Key: FQVNSJQTSOVRKZ-JNRDBWBESA-N
• Popularity: 23 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.30

Synonyms

• 505-75-9
• 6F9YP2TYQ0
• (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
• DTXSID30896918
• NSC-606489
• trans-Heptadeca-8,10,12-triene-4,6-diyne-1,14-diol
• 8,10,12-Heptadecatriene-4,6-diyne-1,14-diol, (E,E,E)-(-)-
• RefChem:126113
• DTXCID801326360
• heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
• CHEMBL140367
• CHEBI:3695
• CHEBI:332141
• C08402
• UNII-6F9YP2TYQ0
• HSDB 3472
• CICUTOXIN [MI]
• CICUTOXIN [HSDB]
• SCHEMBL166719
• orb2942948
• CICUTOXIN, (R)-(-)-
• LMFA05000647
• NSC 606489
• NS00075421
• Q369048
• HEPTADECA-8,10,12-TRIENE-4,6-DIYNE-1,14-DIOL, TRANS-
• 8,10,12-HEPTADECATRIENE-4,6-DIYNE-1,14-DIOL, (8E,10E,12E,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
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.47%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.76%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.59%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	87.92%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.71%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	83.68%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.89%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.51%	89.63%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.42%	95.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.99%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.51%	92.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.22%	93.56%

Plants that contains it

• Cicuta virosa

Cross-Links

• PubChem: 25265910
• NPASS: NPC291437
• ChEMBL: CHEMBL140367
• LOTUS: LTS0265999
• wikiData: Q369048