Vasinfectin B

Details

• Internal ID: d7a05737-70ed-4fa6-9f1a-359dd63986e4
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[(E,3S,4S)-3-hydroxy-2,4-dimethylhex-1-enyl]-2,7-dimethyl-5-propanoyl-1-benzofuran-3-one
• InChI: InChI=1S/C21H28O4/c1-7-12(3)18(23)14(5)11-21(6)20(24)16-10-15(17(22)8-2)9-13(4)19(16)25-21/h9-12,18,23H,7-8H2,1-6H3/b14-11+/t12-,18-,21?/m0/s1
• InChI Key: RTTRWDZCXCRSLT-HBEMAXPGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7373	73.73%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7112	71.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8474	84.74%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9118	91.18%
P-glycoprotein inhibitior	-	0.5338	53.38%
P-glycoprotein substrate	-	0.6717	67.17%
CYP3A4 substrate	+	0.5702	57.02%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7200	72.00%
CYP3A4 inhibition	-	0.7097	70.97%
CYP2C9 inhibition	-	0.5252	52.52%
CYP2C19 inhibition	-	0.6305	63.05%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	+	0.6606	66.06%
CYP2C8 inhibition	+	0.4577	45.77%
CYP inhibitory promiscuity	+	0.5400	54.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.4671	46.71%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8781	87.81%
Skin irritation	-	0.6646	66.46%
Skin corrosion	-	0.9006	90.06%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4851	48.51%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	+	0.5834	58.34%
skin sensitisation	-	0.5398	53.98%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7711	77.11%
Acute Oral Toxicity (c)	III	0.4217	42.17%
Estrogen receptor binding	+	0.6045	60.45%
Androgen receptor binding	-	0.4922	49.22%
Thyroid receptor binding	-	0.5282	52.82%
Glucocorticoid receptor binding	+	0.6112	61.12%
Aromatase binding	+	0.5735	57.35%
PPAR gamma	+	0.7039	70.39%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9821	98.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.82%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.19%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.96%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.90%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.09%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%
CHEMBL260	Q16539	MAP kinase p38 alpha	81.90%	97.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.17%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10688826
• LOTUS: LTS0199968
• wikiData: Q75058823