CID 104848

Details

• Internal ID: aa443e88-3f80-42f1-9207-b2cf5fd4d29d
• Taxonomy: Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives
• IUPAC Name: (2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methyl carbamate
• InChI: InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)
• InChI Key: CETRDCWBMBILAL-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇N₇O₉S
• Molecular Weight: 411.35 g/mol
• Exact Mass: 411.08084632 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -5.70
• Atomic LogP (AlogP): -4.74
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• Gonyautoxin 1
• GTX I
• Gonyautoxin-I
• Toxin GTX1
• GTX1
• SCHEMBL22319914

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5803	58.03%
Caco-2	-	0.8383	83.83%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3753	37.53%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7610	76.10%
P-glycoprotein inhibitior	-	0.7666	76.66%
P-glycoprotein substrate	+	0.5727	57.27%
CYP3A4 substrate	+	0.6166	61.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7867	78.67%
CYP3A4 inhibition	-	0.9240	92.40%
CYP2C9 inhibition	-	0.7576	75.76%
CYP2C19 inhibition	-	0.7215	72.15%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	-	0.7175	71.75%
CYP2C8 inhibition	-	0.6771	67.71%
CYP inhibitory promiscuity	-	0.9823	98.23%
UGT catelyzed	-	0.5841	58.41%
Carcinogenicity (binary)	-	0.5918	59.18%
Carcinogenicity (trinary)	Non-required	0.5592	55.92%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9747	97.47%
Skin irritation	-	0.7517	75.17%
Skin corrosion	-	0.9089	90.89%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6700	67.00%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8150	81.50%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.5445	54.45%
Estrogen receptor binding	+	0.6630	66.30%
Androgen receptor binding	+	0.6666	66.66%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5455	54.55%
Aromatase binding	+	0.5583	55.83%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.8000	80.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4479	44.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.87%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.46%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.37%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.01%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.63%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.28%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.02%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.35%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.97%	92.32%
CHEMBL230	P35354	Cyclooxygenase-2	83.49%	89.63%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.42%	98.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.99%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 104848
• LOTUS: LTS0017400
• wikiData: Q82969699