plumbagne B

Details

• Internal ID: 29b0ac98-c236-4f8b-90a1-30f54c7ab993
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidine carboxylic acids and derivatives > Pyrrolidine carboxylic acids
• IUPAC Name: (5S,7R,7aR)-3-amino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid
• InChI: InChI=1S/C11H17N3O2/c1-6(2)3-7-4-8(10(15)16)9-5-13-11(12)14(7)9/h3,7-9H,4-5H2,1-2H3,(H2,12,13)(H,15,16)/t7-,8-,9+/m1/s1
• InChI Key: HTHPXYZWUCIUIR-HLTSFMKQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇N₃O₂
• Molecular Weight: 223.27 g/mol
• Exact Mass: 223.132076794 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.6365	63.65%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4931	49.31%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7263	72.63%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.6928	69.28%
CYP3A4 substrate	-	0.5555	55.55%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8359	83.59%
CYP3A4 inhibition	-	0.9286	92.86%
CYP2C9 inhibition	-	0.8175	81.75%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.8568	85.68%
CYP1A2 inhibition	-	0.7166	71.66%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	-	0.9826	98.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5417	54.17%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.9372	93.72%
Skin irritation	-	0.7496	74.96%
Skin corrosion	-	0.8925	89.25%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8480	84.80%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6863	68.63%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6583	65.83%
Acute Oral Toxicity (c)	III	0.5900	59.00%
Estrogen receptor binding	-	0.7908	79.08%
Androgen receptor binding	-	0.6059	60.59%
Thyroid receptor binding	-	0.5672	56.72%
Glucocorticoid receptor binding	+	0.6170	61.70%
Aromatase binding	-	0.6908	69.08%
PPAR gamma	+	0.6148	61.48%
Honey bee toxicity	-	0.9331	93.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8567	85.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.15%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.92%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.49%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.31%	91.19%

Plants that contains it

• Plumbago zeylanica

Cross-Links

• PubChem: 71746250
• NPASS: NPC3604
• LOTUS: LTS0139350
• wikiData: Q105033439