Phomoxydiene A

Details

• Internal ID: a357d0b3-faf2-4f6f-b040-d45c7a122fd0
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(2S,3S)-2-[(1S,6R,7R,8S)-1-hydroxy-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
• InChI: InChI=1S/C16H18O6/c1-9-14(11-5-3-4-8-16(9,19)22-11)15-12(20-10(2)17)6-7-13(18)21-15/h3-9,11-12,14-15,19H,1-2H3/t9-,11+,12-,14+,15+,16-/m0/s1
• InChI Key: NCXFWJLAEBFDMA-OBKPYVCOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₆
• Molecular Weight: 306.31 g/mol
• Exact Mass: 306.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL4462522

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9292	92.92%
Caco-2	+	0.4930	49.30%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7514	75.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8796	87.96%
OATP1B3 inhibitior	+	0.8412	84.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6476	64.76%
P-glycoprotein inhibitior	-	0.7977	79.77%
P-glycoprotein substrate	-	0.6668	66.68%
CYP3A4 substrate	+	0.6152	61.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	-	0.6091	60.91%
CYP2C9 inhibition	-	0.9248	92.48%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.9537	95.37%
CYP2C8 inhibition	-	0.8599	85.99%
CYP inhibitory promiscuity	-	0.8834	88.34%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4127	41.27%
Eye corrosion	-	0.9411	94.11%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.6414	64.14%
Skin corrosion	-	0.8776	87.76%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5898	58.98%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.4024	40.24%
Estrogen receptor binding	-	0.5472	54.72%
Androgen receptor binding	-	0.6119	61.19%
Thyroid receptor binding	+	0.5589	55.89%
Glucocorticoid receptor binding	-	0.6685	66.85%
Aromatase binding	-	0.7224	72.24%
PPAR gamma	-	0.5734	57.34%
Honey bee toxicity	-	0.6894	68.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5350	53.50%
Fish aquatic toxicity	+	0.8370	83.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.13%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.86%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.03%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.98%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.36%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.81%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.83%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.63%	87.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.00%	95.71%

Plants that contains it

• Quercus acutissima

Cross-Links

• PubChem: 139585368
• LOTUS: LTS0252515
• wikiData: Q104913904