Parmosidone E

Details

• Internal ID: 8d2c3a9c-fb10-4ee5-8ec9-ab1afef6f7cd
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
• InChI: InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-14-7(2)12(17(22)23)13(21)8(3)15(14)25-16/h4-5,20-21H,1-3H3,(H,22,23)
• InChI Key: WVMRVEAYOUDGPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₈
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.06886740 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 7
• 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	+	0.8824	88.24%
Caco-2	+	0.5486	54.86%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5616	56.16%
OATP2B1 inhibitior	-	0.5711	57.11%
OATP1B1 inhibitior	-	0.5222	52.22%
OATP1B3 inhibitior	-	0.5309	53.09%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8415	84.15%
P-glycoprotein inhibitior	-	0.8817	88.17%
P-glycoprotein substrate	-	0.9279	92.79%
CYP3A4 substrate	-	0.5508	55.08%
CYP2C9 substrate	+	0.7609	76.09%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.8680	86.80%
CYP2C9 inhibition	-	0.8435	84.35%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.8478	84.78%
CYP2C8 inhibition	+	0.4816	48.16%
CYP inhibitory promiscuity	-	0.8618	86.18%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.5711	57.11%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.7893	78.93%
Skin irritation	-	0.6366	63.66%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6367	63.67%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8398	83.98%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5676	56.76%
Acute Oral Toxicity (c)	II	0.4175	41.75%
Estrogen receptor binding	+	0.8058	80.58%
Androgen receptor binding	+	0.6457	64.57%
Thyroid receptor binding	-	0.6684	66.84%
Glucocorticoid receptor binding	-	0.5364	53.64%
Aromatase binding	-	0.5642	56.42%
PPAR gamma	+	0.5258	52.58%
Honey bee toxicity	-	0.9526	95.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9780	97.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.36%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.78%	98.11%
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.27%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.92%	94.42%
CHEMBL3194	P02766	Transthyretin	84.70%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.23%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.60%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.61%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	81.85%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132553222
• LOTUS: LTS0241388
• wikiData: Q77566695