Phomopone C

Details

• Internal ID: 3503102c-8e54-4bfb-a808-fd9094f532af
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (2R,4R,8S)-8-hydroxy-4-methoxy-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
• InChI: InChI=1S/C11H16O4/c1-6-5-9(14-2)10-7(12)3-4-8(13)11(10)15-6/h6,8-9,13H,3-5H2,1-2H3/t6-,8+,9-/m1/s1
• InChI Key: JPQWYSDFVXGRDC-BWVDBABLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.7324	73.24%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6507	65.07%
OATP2B1 inhibitior	-	0.8474	84.74%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7599	75.99%
BSEP inhibitior	-	0.9424	94.24%
P-glycoprotein inhibitior	-	0.8966	89.66%
P-glycoprotein substrate	-	0.9243	92.43%
CYP3A4 substrate	-	0.5146	51.46%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8391	83.91%
CYP3A4 inhibition	-	0.6989	69.89%
CYP2C9 inhibition	-	0.9301	93.01%
CYP2C19 inhibition	-	0.8061	80.61%
CYP2D6 inhibition	-	0.8375	83.75%
CYP1A2 inhibition	-	0.6115	61.15%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9096	90.96%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6887	68.87%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.5341	53.41%
Skin irritation	-	0.6563	65.63%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7317	73.17%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.7732	77.32%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4514	45.14%
Acute Oral Toxicity (c)	III	0.4253	42.53%
Estrogen receptor binding	-	0.6523	65.23%
Androgen receptor binding	-	0.5676	56.76%
Thyroid receptor binding	-	0.5779	57.79%
Glucocorticoid receptor binding	-	0.5658	56.58%
Aromatase binding	-	0.9538	95.38%
PPAR gamma	-	0.6549	65.49%
Honey bee toxicity	-	0.8423	84.23%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6572	65.72%

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	92.60%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.39%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.31%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.98%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.60%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.35%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.12%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682134
• LOTUS: LTS0274024
• wikiData: Q105133087