3,4,6,13,13-Pentachloro-5-methyl-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene

Details

• Internal ID: e1fdcd4c-f4a3-4ebd-93d5-10bc642c6c6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: 3,4,6,13,13-pentachloro-5-methyl-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
• SMILES (Canonical): CC1=C(C2(C3C4CC(C3C1(C2(Cl)Cl)Cl)C5C4O5)Cl)Cl
• SMILES (Isomeric): CC1=C(C2(C3C4CC(C3C1(C2(Cl)Cl)Cl)C5C4O5)Cl)Cl
• InChI: InChI=1S/C13H11Cl5O/c1-3-10(14)12(16)7-5-2-4(8-9(5)19-8)6(7)11(3,15)13(12,17)18/h4-9H,2H2,1H3
• InChI Key: NGPMUTDCEIKKFM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁Cl₅O
• Molecular Weight: 360.50 g/mol
• Exact Mass: 359.922303 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6095	60.95%
Blood Brain Barrier	+	0.9021	90.21%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6465	64.65%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9500	95.00%
P-glycoprotein inhibitior	-	0.9003	90.03%
P-glycoprotein substrate	-	0.8707	87.07%
CYP3A4 substrate	-	0.5601	56.01%
CYP2C9 substrate	-	0.8598	85.98%
CYP2D6 substrate	-	0.7600	76.00%
CYP3A4 inhibition	-	0.6640	66.40%
CYP2C9 inhibition	-	0.5238	52.38%
CYP2C19 inhibition	+	0.7187	71.87%
CYP2D6 inhibition	-	0.8816	88.16%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8041	80.41%
CYP inhibitory promiscuity	+	0.7857	78.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7032	70.32%
Carcinogenicity (trinary)	Non-required	0.7193	71.93%
Eye corrosion	-	0.9387	93.87%
Eye irritation	-	0.5375	53.75%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.8671	86.71%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6200	62.00%
Micronuclear	-	0.7232	72.32%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6588	65.88%
Acute Oral Toxicity (c)	I	0.5521	55.21%
Estrogen receptor binding	+	0.7086	70.86%
Androgen receptor binding	+	0.6428	64.28%
Thyroid receptor binding	+	0.7292	72.92%
Glucocorticoid receptor binding	-	0.6417	64.17%
Aromatase binding	-	0.5458	54.58%
PPAR gamma	+	0.6654	66.54%
Honey bee toxicity	+	0.8577	85.77%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.8900	89.00%
Fish aquatic toxicity	+	0.9139	91.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.56%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.67%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	81.88%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.37%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.83%	97.33%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 162881074
• LOTUS: LTS0002884
• wikiData: Q105179081