Cosmochlorin E

Details

• Internal ID: f43b47cb-b877-4669-97ba-c23b94254925
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (3E,5E)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4-methylhepta-3,5-dien-2-one
• SMILES (Canonical): CC(=CC(=O)C)C=C(C)C1=C(C(=CC(=C1Cl)OC)OC)Cl
• SMILES (Isomeric): C/C(=C\C(=O)C)/C=C(\C)/C1=C(C(=CC(=C1Cl)OC)OC)Cl
• InChI: InChI=1S/C16H18Cl2O3/c1-9(7-11(3)19)6-10(2)14-15(17)12(20-4)8-13(21-5)16(14)18/h6-8H,1-5H3/b9-7+,10-6+
• InChI Key: BIQMUXKWHDGTAM-IDXDHNASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈Cl₂O₃
• Molecular Weight: 329.20 g/mol
• Exact Mass: 328.0632998 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9216	92.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8828	88.28%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9750	97.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9301	93.01%
P-glycoprotein inhibitior	-	0.7784	77.84%
P-glycoprotein substrate	-	0.8710	87.10%
CYP3A4 substrate	-	0.5057	50.57%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.7888	78.88%
CYP2C9 inhibition	-	0.7677	76.77%
CYP2C19 inhibition	+	0.8103	81.03%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	+	0.6121	61.21%
CYP2C8 inhibition	-	0.6994	69.94%
CYP inhibitory promiscuity	+	0.7970	79.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6040	60.40%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.8678	86.78%
Eye irritation	-	0.6646	66.46%
Skin irritation	-	0.5779	57.79%
Skin corrosion	-	0.8761	87.61%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4065	40.65%
Micronuclear	+	0.5288	52.88%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.5632	56.32%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5892	58.92%
Acute Oral Toxicity (c)	III	0.6342	63.42%
Estrogen receptor binding	+	0.9228	92.28%
Androgen receptor binding	+	0.6255	62.55%
Thyroid receptor binding	+	0.7433	74.33%
Glucocorticoid receptor binding	+	0.7664	76.64%
Aromatase binding	+	0.5829	58.29%
PPAR gamma	+	0.7564	75.64%
Honey bee toxicity	-	0.9120	91.20%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6188	61.88%
Fish aquatic toxicity	+	0.9921	99.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.72%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	86.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.28%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.04%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.93%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.91%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.31%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.49%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589493
• LOTUS: LTS0212235
• wikiData: Q105100742