Engyodontiumone B

Details

• Internal ID: e8a9521a-c0a0-428f-9deb-eb46be8b1c16
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 2-chloro-8-hydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate
• SMILES (Canonical): COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)Cl
• SMILES (Isomeric): COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)Cl
• InChI: InChI=1S/C16H11ClO6/c1-22-16(21)12-8(17)2-3-10-14(12)15(20)13-9(19)4-7(6-18)5-11(13)23-10/h2-5,18-19H,6H2,1H3
• InChI Key: KNEDCVBGQJYOCD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₁ClO₆
• Molecular Weight: 334.71 g/mol
• Exact Mass: 334.0244158 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9084	90.84%
Caco-2	-	0.6164	61.64%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5779	57.79%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	+	0.8062	80.62%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5979	59.79%
P-glycoprotein inhibitior	-	0.7657	76.57%
P-glycoprotein substrate	-	0.8223	82.23%
CYP3A4 substrate	+	0.6090	60.90%
CYP2C9 substrate	-	0.5797	57.97%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.7338	73.38%
CYP2C9 inhibition	+	0.7727	77.27%
CYP2C19 inhibition	-	0.5147	51.47%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	-	0.5548	55.48%
CYP2C8 inhibition	+	0.6782	67.82%
CYP inhibitory promiscuity	+	0.6108	61.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8174	81.74%
Carcinogenicity (trinary)	Non-required	0.5508	55.08%
Eye corrosion	-	0.9729	97.29%
Eye irritation	+	0.5569	55.69%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	+	0.6536	65.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6592	65.92%
Micronuclear	+	0.6607	66.07%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.9146	91.46%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5647	56.47%
Acute Oral Toxicity (c)	III	0.4968	49.68%
Estrogen receptor binding	+	0.8539	85.39%
Androgen receptor binding	+	0.7316	73.16%
Thyroid receptor binding	-	0.6167	61.67%
Glucocorticoid receptor binding	+	0.8898	88.98%
Aromatase binding	+	0.7577	75.77%
PPAR gamma	+	0.8519	85.19%
Honey bee toxicity	-	0.9400	94.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6151	61.51%
Fish aquatic toxicity	+	0.9650	96.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.24%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.90%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.43%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.83%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.64%	86.92%
CHEMBL3194	P02766	Transthyretin	84.59%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.02%	96.90%
CHEMBL4208	P20618	Proteasome component C5	82.00%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587351
• LOTUS: LTS0139175
• wikiData: Q77564046