Panowamycin B

Details

• Internal ID: 95705cac-74d3-46ce-aa4c-b51db12602ad
• 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-ol
• InChI: InChI=1S/C17H26O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-13,16-19H,7-8H2,1-4H3/t11?,12-,13?,16+,17-/m0/s1
• InChI Key: MQZRYUHPQZOTGL-SEYNEYQASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.7755	77.55%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6756	67.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8615	86.15%
P-glycoprotein inhibitior	-	0.8843	88.43%
P-glycoprotein substrate	-	0.7315	73.15%
CYP3A4 substrate	-	0.5701	57.01%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	+	0.4078	40.78%
CYP3A4 inhibition	-	0.7991	79.91%
CYP2C9 inhibition	-	0.8688	86.88%
CYP2C19 inhibition	-	0.5830	58.30%
CYP2D6 inhibition	-	0.8753	87.53%
CYP1A2 inhibition	+	0.6158	61.58%
CYP2C8 inhibition	-	0.7614	76.14%
CYP inhibitory promiscuity	-	0.6698	66.98%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6699	66.99%
Eye corrosion	-	0.9740	97.40%
Eye irritation	-	0.9929	99.29%
Skin irritation	-	0.7469	74.69%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7014	70.14%
Micronuclear	-	0.7882	78.82%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7413	74.13%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7457	74.57%
Acute Oral Toxicity (c)	III	0.6396	63.96%
Estrogen receptor binding	-	0.4921	49.21%
Androgen receptor binding	-	0.4890	48.90%
Thyroid receptor binding	+	0.5408	54.08%
Glucocorticoid receptor binding	-	0.6151	61.51%
Aromatase binding	-	0.7629	76.29%
PPAR gamma	-	0.7740	77.40%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8390	83.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	93.34%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL4581	P52732	Kinesin-like protein 1	88.61%	93.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.53%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.24%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.86%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.83%	97.21%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.57%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.43%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584557
• LOTUS: LTS0067473
• wikiData: Q77371396