Avertoxin D

Details

• Internal ID: 64e076ce-ee25-4dd6-a4c4-42a6712211e3
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (2R)-6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one
• InChI: InChI=1S/C27H36O7/c1-8-19-27(7,30)26(6)22(28)18(33-24(26)34-19)14-12-10-9-11-13-17-15(2)21-20(23(29)32-17)25(4,5)16(3)31-21/h9-14,16,18-19,22,24,28,30H,8H2,1-7H3/b10-9+,13-11+,14-12+/t16-,18-,19-,22+,24+,26+,27+/m1/s1
• InChI Key: XEVKZSAFNVBSSK-JXCILBJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₇
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24610348 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL3759241

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	-	0.7218	72.18%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6490	64.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8336	83.36%
OATP1B3 inhibitior	+	0.8752	87.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9059	90.59%
P-glycoprotein inhibitior	+	0.6886	68.86%
P-glycoprotein substrate	+	0.5317	53.17%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.7764	77.64%
CYP2C9 inhibition	-	0.7171	71.71%
CYP2C19 inhibition	-	0.6877	68.77%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.5614	56.14%
CYP2C8 inhibition	+	0.4813	48.13%
CYP inhibitory promiscuity	-	0.7121	71.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5197	51.97%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9508	95.08%
Skin irritation	-	0.6765	67.65%
Skin corrosion	-	0.8727	87.27%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7741	77.41%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	-	0.6657	66.57%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4805	48.05%
Acute Oral Toxicity (c)	III	0.5299	52.99%
Estrogen receptor binding	+	0.8399	83.99%
Androgen receptor binding	+	0.6556	65.56%
Thyroid receptor binding	+	0.7138	71.38%
Glucocorticoid receptor binding	+	0.6595	65.95%
Aromatase binding	+	0.7302	73.02%
PPAR gamma	+	0.7098	70.98%
Honey bee toxicity	-	0.7955	79.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5066	50.66%
Fish aquatic toxicity	+	0.9586	95.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.65%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.39%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.42%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.06%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL1871	P10275	Androgen Receptor	81.84%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.51%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	80.61%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127027347
• LOTUS: LTS0014979
• wikiData: Q77421918