Scensidin

Details

• Internal ID: 9ca50c97-ea51-4e5d-8e2c-56e2039cb56a
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,8-dichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CC1=C2C(=CC(=C1Cl)OC)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C
• SMILES (Isomeric): CC1=C2C(=CC(=C1Cl)OC)OC3=C(C(=C(C=C3OC2=O)OC)Cl)C
• InChI: InChI=1S/C17H14Cl2O5/c1-7-13-9(5-10(21-3)14(7)18)23-16-8(2)15(19)11(22-4)6-12(16)24-17(13)20/h5-6H,1-4H3
• InChI Key: AYDBBWJGHVYDQE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄Cl₂O₅
• Molecular Weight: 369.20 g/mol
• Exact Mass: 368.0218289 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL1081411
• CHEBI:144298
• 2,8-dichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.9215	92.15%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5641	56.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7945	79.45%
P-glycoprotein inhibitior	-	0.6625	66.25%
P-glycoprotein substrate	-	0.9646	96.46%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	+	0.5258	52.58%
CYP2C9 inhibition	-	0.8010	80.10%
CYP2C19 inhibition	-	0.5486	54.86%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.5642	56.42%
CYP inhibitory promiscuity	+	0.6113	61.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7857	78.57%
Carcinogenicity (trinary)	Danger	0.5978	59.78%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.8059	80.59%
Skin irritation	-	0.7328	73.28%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4669	46.69%
Micronuclear	+	0.6948	69.48%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8502	85.02%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5637	56.37%
Acute Oral Toxicity (c)	II	0.4226	42.26%
Estrogen receptor binding	+	0.9133	91.33%
Androgen receptor binding	-	0.5229	52.29%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.7891	78.91%
Aromatase binding	+	0.6577	65.77%
PPAR gamma	+	0.6962	69.62%
Honey bee toxicity	-	0.8602	86.02%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.17%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.38%	94.80%
CHEMBL2581	P07339	Cathepsin D	84.56%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.74%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.21%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.09%	90.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.11%	94.03%

Plants that contains it

• Helichrysum italicum

Cross-Links

• PubChem: 14805248
• NPASS: NPC108278
• ChEMBL: CHEMBL1081411
• LOTUS: LTS0008376
• wikiData: Q104401208