Plocamene E

Details

• Internal ID: 7a854395-c860-46ce-ab0a-aa2862de61ab
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl chlorides
• IUPAC Name: (1R,2S,4S)-1,2-dichloro-4-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane
• SMILES (Canonical): CC1(CC(=C)C(CC1Cl)C=CCl)Cl
• SMILES (Isomeric): C[C@]1(CC(=C)[C@@H](C[C@@H]1Cl)/C=C/Cl)Cl
• InChI: InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m1/s1
• InChI Key: VBPRIDXMLSACHK-DXQGWMINSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃Cl₃
• Molecular Weight: 239.60 g/mol
• Exact Mass: 238.008283 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.70

Synonyms

• 63866-51-3
• (1R,2S,4S)-1,2-dichloro-4-[(E)-2-chloroethenyl]-1-methyl-5-methylidenecyclohexane
• CHEBI:80934
• DTXSID601134254
• NSC 305225
• C17108
• Q27151435
• (1R,2S,4S)-1,2-Dichloro-4-[(1E)-2-chloroethenyl]-1-methyl-5-methylenecyclohexane

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
CHEMBL221	P23219	Cyclooxygenase-1	96.13%	90.17%
CHEMBL240	Q12809	HERG	94.74%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.84%	85.30%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.48%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	84.08%	94.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.07%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.74%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443195
• LOTUS: LTS0214377
• wikiData: Q27151435