Pyrenomycin

Details

• Internal ID: 807715de-06ac-40f8-beb1-958a40632480
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C12H14O5/c1-2-8(14)10-4-6-3-7(13)5-9(15)11(6)12(16)17-10/h3,5,8,10,13-15H,2,4H2,1H3/t8-,10+/m0/s1
• InChI Key: PQXNDMCJKYKTCM-WCBMZHEXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 0.95
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9102	91.02%
Caco-2	+	0.6610	66.10%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5989	59.89%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.8895	88.95%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9605	96.05%
P-glycoprotein inhibitior	-	0.9538	95.38%
P-glycoprotein substrate	-	0.8577	85.77%
CYP3A4 substrate	-	0.5219	52.19%
CYP2C9 substrate	-	0.5505	55.05%
CYP2D6 substrate	-	0.8253	82.53%
CYP3A4 inhibition	-	0.7024	70.24%
CYP2C9 inhibition	-	0.8171	81.71%
CYP2C19 inhibition	-	0.7621	76.21%
CYP2D6 inhibition	-	0.8927	89.27%
CYP1A2 inhibition	-	0.6643	66.43%
CYP2C8 inhibition	-	0.8150	81.50%
CYP inhibitory promiscuity	-	0.7773	77.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5871	58.71%
Eye corrosion	-	0.9874	98.74%
Eye irritation	+	0.6484	64.84%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.9148	91.48%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5107	51.07%
Micronuclear	+	0.5718	57.18%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7655	76.55%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5714	57.14%
Acute Oral Toxicity (c)	III	0.5697	56.97%
Estrogen receptor binding	+	0.8559	85.59%
Androgen receptor binding	+	0.6579	65.79%
Thyroid receptor binding	-	0.4944	49.44%
Glucocorticoid receptor binding	+	0.7330	73.30%
Aromatase binding	-	0.6806	68.06%
PPAR gamma	+	0.5366	53.66%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8323	83.23%

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	97.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.32%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.09%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.89%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.34%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.93%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.45%	94.45%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.09%	80.00%
CHEMBL4208	P20618	Proteasome component C5	83.64%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.52%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.62%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122380353
• LOTUS: LTS0145629
• wikiData: Q77278955