Phomopsinone A

Details

• Internal ID: 2a420c83-6aff-48e3-9171-dfe5453137e7
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (7S)-4-methoxy-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
• InChI: InChI=1S/C12H16O4/c1-3-4-8-5-11-9(7-15-8)10(14-2)6-12(13)16-11/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
• InChI Key: MTOZXGOYXQPCBP-QMMMGPOBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL3919307

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.8918	89.18%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7766	77.66%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8028	80.28%
P-glycoprotein inhibitior	-	0.9076	90.76%
P-glycoprotein substrate	-	0.6726	67.26%
CYP3A4 substrate	-	0.5362	53.62%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8464	84.64%
CYP3A4 inhibition	-	0.6370	63.70%
CYP2C9 inhibition	-	0.5948	59.48%
CYP2C19 inhibition	+	0.7876	78.76%
CYP2D6 inhibition	-	0.7117	71.17%
CYP1A2 inhibition	+	0.7806	78.06%
CYP2C8 inhibition	-	0.7860	78.60%
CYP inhibitory promiscuity	+	0.6364	63.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6882	68.82%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.6193	61.93%
Skin irritation	-	0.8939	89.39%
Skin corrosion	-	0.9799	97.99%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3738	37.38%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.8268	82.68%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4908	49.08%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	-	0.6186	61.86%
Androgen receptor binding	-	0.5283	52.83%
Thyroid receptor binding	-	0.6947	69.47%
Glucocorticoid receptor binding	-	0.5638	56.38%
Aromatase binding	-	0.7886	78.86%
PPAR gamma	+	0.6505	65.05%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9541	95.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.51%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.42%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.75%	92.62%
CHEMBL2535	P11166	Glucose transporter	84.59%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.86%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	82.07%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.97%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101578423
• LOTUS: LTS0203477
• wikiData: Q77280312