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

Details

• Internal ID: 3ebd0a12-3836-479c-b6bc-888068e44f31
• Taxonomy: Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives
• IUPAC Name: [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
• InChI: InChI=1S/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t3-,4-,5-,9-/m0/s1
• InChI Key: IQOJXRIZTPZJOY-LJRZAWCWSA-N
• Popularity: 0 references 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): 205.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -4.88
• H-Bond Acceptor: 11
• 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	+	0.5636	56.36%
Caco-2	-	0.7803	78.03%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5899	58.99%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9478	94.78%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7488	74.88%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	+	0.6003	60.03%
CYP3A4 substrate	+	0.5493	54.93%
CYP2C9 substrate	-	0.8182	81.82%
CYP2D6 substrate	-	0.7557	75.57%
CYP3A4 inhibition	-	0.9857	98.57%
CYP2C9 inhibition	-	0.8965	89.65%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.8839	88.39%
CYP1A2 inhibition	-	0.8200	82.00%
CYP2C8 inhibition	-	0.8795	87.95%
CYP inhibitory promiscuity	-	0.9834	98.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6335	63.35%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9746	97.46%
Skin irritation	-	0.7439	74.39%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6662	66.62%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	-	0.7957	79.57%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4901	49.01%
Acute Oral Toxicity (c)	I	0.5418	54.18%
Estrogen receptor binding	+	0.6512	65.12%
Androgen receptor binding	+	0.5944	59.44%
Thyroid receptor binding	+	0.6870	68.70%
Glucocorticoid receptor binding	+	0.6480	64.80%
Aromatase binding	+	0.5189	51.89%
PPAR gamma	+	0.7516	75.16%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.8957	89.57%

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	98.95%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.66%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.10%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.98%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.02%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.41%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.68%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25107525
• LOTUS: LTS0275539
• wikiData: Q104203106