Phomopoxide G

Details

• Internal ID: 48cebba4-417a-406c-823a-56b948fe1dbb
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 1-[(1aR,2R,3R,6R,6aS)-2,6-dihydroxy-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-3-yl]decan-2-one
• InChI: InChI=1S/C18H28O5/c1-2-3-4-5-6-7-8-11(19)9-13-14-12(10-22-13)15(20)17-18(23-17)16(14)21/h13,15-18,20-21H,2-10H2,1H3/t13-,15-,16-,17+,18-/m1/s1
• InChI Key: QNMWOEYGNQKVKM-FXXCCUJSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5404	54.04%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7493	74.93%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6176	61.76%
BSEP inhibitior	-	0.6558	65.58%
P-glycoprotein inhibitior	-	0.8021	80.21%
P-glycoprotein substrate	-	0.6578	65.78%
CYP3A4 substrate	+	0.5064	50.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7616	76.16%
CYP3A4 inhibition	-	0.8186	81.86%
CYP2C9 inhibition	-	0.7681	76.81%
CYP2C19 inhibition	-	0.7572	75.72%
CYP2D6 inhibition	-	0.8671	86.71%
CYP1A2 inhibition	-	0.6194	61.94%
CYP2C8 inhibition	-	0.8130	81.30%
CYP inhibitory promiscuity	-	0.7761	77.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5492	54.92%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.7394	73.94%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5974	59.74%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5201	52.01%
skin sensitisation	-	0.8059	80.59%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7355	73.55%
Acute Oral Toxicity (c)	III	0.5036	50.36%
Estrogen receptor binding	+	0.6678	66.78%
Androgen receptor binding	-	0.6662	66.62%
Thyroid receptor binding	+	0.6354	63.54%
Glucocorticoid receptor binding	+	0.6067	60.67%
Aromatase binding	-	0.6382	63.82%
PPAR gamma	-	0.4907	49.07%
Honey bee toxicity	-	0.9670	96.70%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7468	74.68%
Fish aquatic toxicity	+	0.9659	96.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.95%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.49%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	87.52%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.21%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.78%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	84.59%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.22%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.75%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.56%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.98%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.55%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684227
• LOTUS: LTS0097587
• wikiData: Q105224555