Panowamycin A

Details

• Internal ID: c77a188e-0b1e-4965-9799-a40d887b34a6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-one
• InChI: InChI=1S/C17H24O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-12,16-18H,7-8H2,1-4H3/t11?,12-,16+,17-/m0/s1
• InChI Key: BQFJLNBRBAHACW-FVMCSLIISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8294	82.94%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7392	73.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5681	56.81%
P-glycoprotein inhibitior	-	0.7710	77.10%
P-glycoprotein substrate	-	0.6651	66.51%
CYP3A4 substrate	-	0.5254	52.54%
CYP2C9 substrate	-	0.5960	59.60%
CYP2D6 substrate	-	0.7087	70.87%
CYP3A4 inhibition	-	0.7554	75.54%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.6075	60.75%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	+	0.6954	69.54%
CYP2C8 inhibition	-	0.8190	81.90%
CYP inhibitory promiscuity	-	0.7981	79.81%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.9719	97.19%
Skin irritation	-	0.6973	69.73%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6806	68.06%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.5215	52.15%
skin sensitisation	-	0.7100	71.00%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6767	67.67%
Acute Oral Toxicity (c)	III	0.6511	65.11%
Estrogen receptor binding	+	0.7349	73.49%
Androgen receptor binding	+	0.6009	60.09%
Thyroid receptor binding	-	0.5239	52.39%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7300	73.00%
PPAR gamma	-	0.7356	73.56%
Honey bee toxicity	-	0.9505	95.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.7931	79.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.13%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.88%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	87.48%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.41%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.88%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.70%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.03%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585208
• LOTUS: LTS0188867
• wikiData: Q77385948