Phomopsinone D

Details

• Internal ID: d740e633-1822-4f92-b1e3-c946fc097790
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (7S,8R)-8-hydroxy-4-methoxy-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
• InChI: InChI=1S/C12H16O5/c1-3-4-8-11(14)12-7(6-16-8)9(15-2)5-10(13)17-12/h5,8,11,14H,3-4,6H2,1-2H3/t8-,11+/m0/s1
• InChI Key: VWYYNACOORUTNR-GZMMTYOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• AKOS040735924
• 1374428-46-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9296	92.96%
Caco-2	+	0.5426	54.26%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8366	83.66%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8604	86.04%
P-glycoprotein inhibitior	-	0.8950	89.50%
P-glycoprotein substrate	-	0.7091	70.91%
CYP3A4 substrate	-	0.5135	51.35%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8265	82.65%
CYP3A4 inhibition	-	0.7323	73.23%
CYP2C9 inhibition	-	0.7394	73.94%
CYP2C19 inhibition	+	0.6222	62.22%
CYP2D6 inhibition	-	0.8822	88.22%
CYP1A2 inhibition	+	0.6524	65.24%
CYP2C8 inhibition	-	0.8416	84.16%
CYP inhibitory promiscuity	-	0.6686	66.86%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6809	68.09%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8228	82.28%
Skin irritation	-	0.8322	83.22%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	+	0.5353	53.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.4327	43.27%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.8661	86.61%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6650	66.50%
Acute Oral Toxicity (c)	III	0.4817	48.17%
Estrogen receptor binding	-	0.5642	56.42%
Androgen receptor binding	-	0.5400	54.00%
Thyroid receptor binding	-	0.7090	70.90%
Glucocorticoid receptor binding	+	0.6011	60.11%
Aromatase binding	-	0.8136	81.36%
PPAR gamma	+	0.6637	66.37%
Honey bee toxicity	-	0.8946	89.46%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.9561	95.61%

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	96.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.37%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.28%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.79%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.16%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.15%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.47%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.15%	97.25%
CHEMBL2535	P11166	Glucose transporter	83.36%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	81.47%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101578425
• LOTUS: LTS0234246
• wikiData: Q77386666