Dihydrovermistatin

Details

• Internal ID: b4bf84b9-0f39-4c41-a767-86893f7927d8
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-4,6-dimethoxy-3-(4-oxo-6-propylpyran-3-yl)-3H-2-benzofuran-1-one
• InChI: InChI=1S/C18H18O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h6-9,17H,4-5H2,1-3H3/t17-/m0/s1
• InChI Key: FLYWRXXEJAXBBG-KRWDZBQOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEMBL2024576

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.6480	64.80%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7931	79.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8522	85.22%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6227	62.27%
P-glycoprotein inhibitior	-	0.4660	46.60%
P-glycoprotein substrate	-	0.6265	62.65%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	-	0.5848	58.48%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.8355	83.55%
CYP2C9 inhibition	+	0.5373	53.73%
CYP2C19 inhibition	-	0.5800	58.00%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	+	0.6114	61.14%
CYP2C8 inhibition	+	0.5110	51.10%
CYP inhibitory promiscuity	+	0.5832	58.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4777	47.77%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.8649	86.49%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.5618	56.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.7175	71.75%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5502	55.02%
Acute Oral Toxicity (c)	I	0.3847	38.47%
Estrogen receptor binding	+	0.6967	69.67%
Androgen receptor binding	+	0.7102	71.02%
Thyroid receptor binding	+	0.5557	55.57%
Glucocorticoid receptor binding	+	0.8106	81.06%
Aromatase binding	+	0.5455	54.55%
PPAR gamma	+	0.6188	61.88%
Honey bee toxicity	-	0.8088	80.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9745	97.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.29%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.60%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.58%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	84.37%	93.31%
CHEMBL2535	P11166	Glucose transporter	83.56%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.47%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.51%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11500865
• LOTUS: LTS0140001
• wikiData: Q104997649