Parmosidone B

Details

• Internal ID: 074956c3-9cc2-41c8-8535-5204e8d85c28
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,9,10-trihydroxy-1-(hydroxymethyl)-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)C(=O)O)O)CO)O)O
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)C(=O)O)O)CO)O)O
• InChI: InChI=1S/C17H14O9/c1-5-3-8(19)12(21)15-9(5)17(24)26-13-6(2)10(16(22)23)11(20)7(4-18)14(13)25-15/h3,18-21H,4H2,1-2H3,(H,22,23)
• InChI Key: WVKCHHJTEWWJNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₉
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.06378202 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7498	74.98%
Caco-2	-	0.5685	56.85%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5224	52.24%
OATP2B1 inhibitior	-	0.7019	70.19%
OATP1B1 inhibitior	-	0.3736	37.36%
OATP1B3 inhibitior	+	0.8924	89.24%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8891	88.91%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.9212	92.12%
CYP3A4 substrate	-	0.5425	54.25%
CYP2C9 substrate	+	0.5765	57.65%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.8752	87.52%
CYP2C9 inhibition	-	0.8765	87.65%
CYP2C19 inhibition	-	0.8886	88.86%
CYP2D6 inhibition	-	0.9640	96.40%
CYP1A2 inhibition	-	0.8485	84.85%
CYP2C8 inhibition	+	0.5360	53.60%
CYP inhibitory promiscuity	-	0.9264	92.64%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.7564	75.64%
Eye corrosion	-	0.9907	99.07%
Eye irritation	+	0.7905	79.05%
Skin irritation	-	0.7604	76.04%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	+	0.5777	57.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.5298	52.98%
Micronuclear	+	0.6374	63.74%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8201	82.01%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6767	67.67%
Acute Oral Toxicity (c)	III	0.4026	40.26%
Estrogen receptor binding	+	0.8077	80.77%
Androgen receptor binding	+	0.5906	59.06%
Thyroid receptor binding	-	0.6497	64.97%
Glucocorticoid receptor binding	+	0.6370	63.70%
Aromatase binding	-	0.6172	61.72%
PPAR gamma	+	0.5482	54.82%
Honey bee toxicity	-	0.9741	97.41%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9607	96.07%

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	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.71%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.88%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.25%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.37%	94.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.00%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.24%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.02%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132553221
• LOTUS: LTS0035221
• wikiData: Q77566045