Pyrrolam B

Details

• Internal ID: 87e35a13-fe17-46f2-8d60-47b340c5a6b0
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones
• IUPAC Name: 8-methoxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
• InChI: InChI=1S/C8H13NO2/c1-11-8-4-2-6-9(8)7(10)3-5-8/h2-6H2,1H3
• InChI Key: GDAIAQLKZOBITI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃NO₂
• Molecular Weight: 155.19 g/mol
• Exact Mass: 155.094628657 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 126424-77-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8468	84.68%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4657	46.57%
OATP2B1 inhibitior	-	0.8298	82.98%
OATP1B1 inhibitior	+	0.9649	96.49%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.9117	91.17%
P-glycoprotein inhibitior	-	0.9869	98.69%
P-glycoprotein substrate	-	0.9415	94.15%
CYP3A4 substrate	-	0.5241	52.41%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8031	80.31%
CYP3A4 inhibition	-	0.9517	95.17%
CYP2C9 inhibition	-	0.8309	83.09%
CYP2C19 inhibition	-	0.7851	78.51%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.8053	80.53%
CYP2C8 inhibition	-	0.9882	98.82%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9524	95.24%
Eye irritation	+	0.7958	79.58%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.8622	86.22%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7208	72.08%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5103	51.03%
skin sensitisation	-	0.9112	91.12%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6756	67.56%
Acute Oral Toxicity (c)	III	0.6041	60.41%
Estrogen receptor binding	-	0.9342	93.42%
Androgen receptor binding	-	0.7003	70.03%
Thyroid receptor binding	-	0.9114	91.14%
Glucocorticoid receptor binding	-	0.8556	85.56%
Aromatase binding	-	0.8517	85.17%
PPAR gamma	-	0.7661	76.61%
Honey bee toxicity	-	0.8948	89.48%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.9208	92.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.21%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.91%	94.66%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.91%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11435063
• LOTUS: LTS0058138
• wikiData: Q77624755