Phomopsiketone A

Details

• Internal ID: 44ea5295-b2f7-4953-91eb-40ba17582fba
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (1S,6S,7R)-6,7-dihydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one
• InChI: InChI=1S/C12H18O5/c1-2-3-7(13)12-10-6(5-17-12)8(14)4-9(15)11(10)16/h7,9,11-13,15-16H,2-5H2,1H3/t7-,9+,11+,12-/m1/s1
• InChI Key: FUHFXQFCROOSEZ-NYBSVBNRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -0.46
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	-	0.7033	70.33%
Blood Brain Barrier	-	0.5322	53.22%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7843	78.43%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7083	70.83%
BSEP inhibitior	-	0.9217	92.17%
P-glycoprotein inhibitior	-	0.9435	94.35%
P-glycoprotein substrate	-	0.6779	67.79%
CYP3A4 substrate	-	0.5083	50.83%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8476	84.76%
CYP3A4 inhibition	-	0.8650	86.50%
CYP2C9 inhibition	-	0.8573	85.73%
CYP2C19 inhibition	-	0.7565	75.65%
CYP2D6 inhibition	-	0.8661	86.61%
CYP1A2 inhibition	-	0.6715	67.15%
CYP2C8 inhibition	-	0.9754	97.54%
CYP inhibitory promiscuity	-	0.8757	87.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5906	59.06%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8583	85.83%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7449	74.49%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6200	62.00%
Acute Oral Toxicity (c)	III	0.4755	47.55%
Estrogen receptor binding	+	0.5404	54.04%
Androgen receptor binding	-	0.6576	65.76%
Thyroid receptor binding	-	0.5187	51.87%
Glucocorticoid receptor binding	+	0.8144	81.44%
Aromatase binding	-	0.8916	89.16%
PPAR gamma	-	0.6165	61.65%
Honey bee toxicity	-	0.8809	88.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9387	93.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.82%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.77%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.20%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.97%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.75%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.50%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.10%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.43%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.11%	80.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132576833
• LOTUS: LTS0043630
• wikiData: Q105001703