Malbranpyrrole F

Details

• Internal ID: 75e28b48-9f8e-435f-be0f-93a8734824aa
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(2E,4E)-5-(3-chloro-1H-pyrrol-2-yl)penta-2,4-dien-2-yl]-2,3,3-trimethyl-2H-furo[3,2-c]pyran-4-one
• SMILES (Canonical): CC1C(C2=C(O1)C=C(OC2=O)C(=CC=CC3=C(C=CN3)Cl)C)(C)C
• SMILES (Isomeric): CC1C(C2=C(O1)C=C(OC2=O)/C(=C/C=C/C3=C(C=CN3)Cl)/C)(C)C
• InChI: InChI=1S/C19H20ClNO3/c1-11(6-5-7-14-13(20)8-9-21-14)15-10-16-17(18(22)24-15)19(3,4)12(2)23-16/h5-10,12,21H,1-4H3/b7-5+,11-6+
• InChI Key: BWWOPVHQIVCIES-YXJPLFFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀ClNO₃
• Molecular Weight: 345.80 g/mol
• Exact Mass: 345.1131712 g/mol
• Topological Polar Surface Area (TPSA): 51.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7166	71.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5003	50.03%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9189	91.89%
P-glycoprotein inhibitior	-	0.4797	47.97%
P-glycoprotein substrate	-	0.6421	64.21%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	0.6393	63.93%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.8029	80.29%
CYP2C9 inhibition	+	0.5751	57.51%
CYP2C19 inhibition	+	0.6668	66.68%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	+	0.7787	77.87%
CYP2C8 inhibition	-	0.5750	57.50%
CYP inhibitory promiscuity	+	0.7783	77.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7638	76.38%
Carcinogenicity (trinary)	Danger	0.5118	51.18%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.7564	75.64%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8600	86.00%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7434	74.34%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6978	69.78%
Acute Oral Toxicity (c)	III	0.4699	46.99%
Estrogen receptor binding	+	0.8680	86.80%
Androgen receptor binding	+	0.5410	54.10%
Thyroid receptor binding	+	0.7250	72.50%
Glucocorticoid receptor binding	+	0.6393	63.93%
Aromatase binding	+	0.7111	71.11%
PPAR gamma	+	0.8642	86.42%
Honey bee toxicity	-	0.8219	82.19%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5947	59.47%
Fish aquatic toxicity	+	0.9816	98.16%

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	97.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.35%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.36%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.29%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	87.51%	92.51%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.80%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.52%	89.34%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.34%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.40%	85.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.82%	92.29%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.38%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44597919
• LOTUS: LTS0172339
• wikiData: Q104947713