Pterogynine

Details

• Internal ID: 4cfec3e6-2941-42ee-b2a2-571343c08ef5
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines
• IUPAC Name: 1,1-bis(3-methylbut-2-enyl)guanidine
• SMILES (Canonical): CC(=CCN(CC=C(C)C)C(=N)N)C
• SMILES (Isomeric): CC(=CCN(CC=C(C)C)C(=N)N)C
• InChI: InChI=1S/C11H21N3/c1-9(2)5-7-14(11(12)13)8-6-10(3)4/h5-6H,7-8H2,1-4H3,(H3,12,13)
• InChI Key: LNZWTNFGEROXJJ-UHFFFAOYSA-N
• Popularity: 2 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): 53.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL555502

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.8500	85.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6265	62.65%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9281	92.81%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.9200	92.00%
CYP3A4 substrate	-	0.6879	68.79%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.9470	94.70%
CYP2C9 inhibition	-	0.8336	83.36%
CYP2C19 inhibition	-	0.8706	87.06%
CYP2D6 inhibition	-	0.8524	85.24%
CYP1A2 inhibition	-	0.7845	78.45%
CYP2C8 inhibition	-	0.9884	98.84%
CYP inhibitory promiscuity	-	0.9467	94.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5294	52.94%
Eye corrosion	-	0.9296	92.96%
Eye irritation	+	0.7273	72.73%
Skin irritation	-	0.5346	53.46%
Skin corrosion	-	0.5321	53.21%
Ames mutagenesis	-	0.6808	68.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5245	52.45%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5073	50.73%
skin sensitisation	-	0.6806	68.06%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7386	73.86%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5943	59.43%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	-	0.7666	76.66%
Androgen receptor binding	-	0.8899	88.99%
Thyroid receptor binding	-	0.7166	71.66%
Glucocorticoid receptor binding	-	0.6805	68.05%
Aromatase binding	+	0.7151	71.51%
PPAR gamma	+	0.5319	53.19%
Honey bee toxicity	-	0.8993	89.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.3617	36.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.21%	97.88%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.41%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.06%	98.95%

Plants that contains it

• Alchornea rugosa
• Pterogyne nitens

Cross-Links

• PubChem: 45268797
• LOTUS: LTS0250835
• wikiData: Q104171148