Lachnumon

Details

• Internal ID: e6ebd827-9c79-455f-b3e4-4a4bbae83a28
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 1-chloro-6-[(Z)-1-chloroprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES (Canonical): CC=C(C12C(C(=CC(=O)C1(O2)Cl)OC)O)Cl
• SMILES (Isomeric): C/C=C(/C12C(C(=CC(=O)C1(O2)Cl)OC)O)\Cl
• InChI: InChI=1S/C10H10Cl2O4/c1-3-6(11)9-8(14)5(15-2)4-7(13)10(9,12)16-9/h3-4,8,14H,1-2H3/b6-3-
• InChI Key: REDDCMGYPGBKPN-UTCJRWHESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀Cl₂O₄
• Molecular Weight: 265.09 g/mol
• Exact Mass: 263.9956142 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 150671-02-6
• 7-Oxabicyclo(4.1.0)hept-3-en-2-one, 1-chloro-6-(1-chloro-1-propenyl)-5-hydroxy-4-methoxy-
• 1-chloro-6-[(Z)-1-chloroprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.5436	54.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5943	59.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5577	55.77%
P-glycoprotein inhibitior	-	0.9080	90.80%
P-glycoprotein substrate	-	0.8843	88.43%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.7989	79.89%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.7192	71.92%
CYP2C9 inhibition	-	0.9266	92.66%
CYP2C19 inhibition	-	0.5738	57.38%
CYP2D6 inhibition	-	0.8846	88.46%
CYP1A2 inhibition	-	0.9006	90.06%
CYP2C8 inhibition	-	0.8723	87.23%
CYP inhibitory promiscuity	-	0.8352	83.52%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7445	74.45%
Carcinogenicity (trinary)	Danger	0.5545	55.45%
Eye corrosion	-	0.9595	95.95%
Eye irritation	-	0.8522	85.22%
Skin irritation	-	0.5846	58.46%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8502	85.02%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.6272	62.72%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6175	61.75%
Acute Oral Toxicity (c)	III	0.4588	45.88%
Estrogen receptor binding	+	0.5977	59.77%
Androgen receptor binding	+	0.6101	61.01%
Thyroid receptor binding	-	0.5563	55.63%
Glucocorticoid receptor binding	+	0.5461	54.61%
Aromatase binding	-	0.6589	65.89%
PPAR gamma	+	0.7454	74.54%
Honey bee toxicity	-	0.5860	58.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8408	84.08%

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	95.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.84%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.24%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.46%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10199180
• LOTUS: LTS0079823
• wikiData: Q77625449