Pterogynidine

Details

• Internal ID: c4d93033-29cb-4c9b-b41d-0c07e30aea78
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines
• IUPAC Name: 1,2-bis(3-methylbut-2-enyl)guanidine
• SMILES (Canonical): CC(=CCNC(=NCC=C(C)C)N)C
• SMILES (Isomeric): CC(=CCNC(=NCC=C(C)C)N)C
• InChI: InChI=1S/C11H21N3/c1-9(2)5-7-13-11(12)14-8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13,14)
• InChI Key: PDIPOEDZYMYFGI-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁N₃
• Molecular Weight: 195.30 g/mol
• Exact Mass: 195.173547683 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 1,2-bis(3-methylbut-2-enyl)guanidine
• CHEMBL509539
• N,N'-bis(3-methyl-2-butenyl)guanidine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.8358	83.58%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6156	61.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9573	95.73%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9063	90.63%
P-glycoprotein inhibitior	-	0.9566	95.66%
P-glycoprotein substrate	-	0.8064	80.64%
CYP3A4 substrate	-	0.6401	64.01%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.9373	93.73%
CYP2C9 inhibition	-	0.8274	82.74%
CYP2C19 inhibition	-	0.8331	83.31%
CYP2D6 inhibition	-	0.8281	82.81%
CYP1A2 inhibition	-	0.7819	78.19%
CYP2C8 inhibition	-	0.9832	98.32%
CYP inhibitory promiscuity	-	0.9113	91.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.4971	49.71%
Eye corrosion	-	0.9086	90.86%
Eye irritation	+	0.7877	78.77%
Skin irritation	-	0.5779	57.79%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.5778	57.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7245	72.45%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6376	63.76%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7830	78.30%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6763	67.63%
Acute Oral Toxicity (c)	III	0.6023	60.23%
Estrogen receptor binding	-	0.8083	80.83%
Androgen receptor binding	-	0.8766	87.66%
Thyroid receptor binding	-	0.6063	60.63%
Glucocorticoid receptor binding	+	0.5618	56.18%
Aromatase binding	+	0.5198	51.98%
PPAR gamma	-	0.4894	48.94%
Honey bee toxicity	-	0.7742	77.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7201	72.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	97.20%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	84.33%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.94%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.10%	83.10%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.50%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.32%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.45%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	80.12%	95.93%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 10035557
• LOTUS: LTS0018203
• wikiData: Q104194390