[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Details

• Internal ID: 37138143-a643-4a22-814a-c21dbdb8e471
• Taxonomy: Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives
• IUPAC Name: [(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• InChI: InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1
• InChI Key: PPEKGEBBBBNZKS-HGRQIUPRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇N₇O₅
• Molecular Weight: 315.29 g/mol
• Exact Mass: 315.12911667 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -4.30
• Atomic LogP (AlogP): -3.54
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6387	63.87%
Caco-2	-	0.8076	80.76%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4473	44.73%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8997	89.97%
P-glycoprotein inhibitior	-	0.9027	90.27%
P-glycoprotein substrate	+	0.5674	56.74%
CYP3A4 substrate	+	0.5778	57.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7201	72.01%
CYP3A4 inhibition	-	0.9109	91.09%
CYP2C9 inhibition	-	0.8301	83.01%
CYP2C19 inhibition	-	0.7913	79.13%
CYP2D6 inhibition	-	0.8788	87.88%
CYP1A2 inhibition	-	0.7688	76.88%
CYP2C8 inhibition	-	0.6782	67.82%
CYP inhibitory promiscuity	-	0.9719	97.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5337	53.37%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.9663	96.63%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9166	91.66%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3900	39.00%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5987	59.87%
Acute Oral Toxicity (c)	III	0.4288	42.88%
Estrogen receptor binding	+	0.5457	54.57%
Androgen receptor binding	+	0.6038	60.38%
Thyroid receptor binding	+	0.7035	70.35%
Glucocorticoid receptor binding	+	0.7683	76.83%
Aromatase binding	-	0.5556	55.56%
PPAR gamma	+	0.6969	69.69%
Honey bee toxicity	-	0.8182	81.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8339	83.39%

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	98.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.59%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.06%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.83%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.91%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.20%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.42%	97.28%
CHEMBL255	P29275	Adenosine A2b receptor	83.06%	98.59%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.87%	92.32%
CHEMBL4040	P28482	MAP kinase ERK2	80.05%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 104753
• LOTUS: LTS0217860
• wikiData: Q6040896