2-(3,7-Dimethylocta-2,6-dienyl)guanidine

Details

• Internal ID: 00c92a9b-5cd9-4ec4-bc25-14237f9e3f0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 2-(3,7-dimethylocta-2,6-dienyl)guanidine
• SMILES (Canonical): CC(=CCCC(=CCN=C(N)N)C)C
• SMILES (Isomeric): CC(=CCCC(=CCN=C(N)N)C)C
• InChI: InChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14)
• InChI Key: WDTUVHUDPPUQMN-UHFFFAOYSA-N
• Popularity: 0 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): 64.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.8481	84.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4975	49.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9431	94.31%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8176	81.76%
P-glycoprotein inhibitior	-	0.9760	97.60%
P-glycoprotein substrate	-	0.9326	93.26%
CYP3A4 substrate	-	0.6364	63.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7566	75.66%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.8374	83.74%
CYP2C19 inhibition	-	0.8201	82.01%
CYP2D6 inhibition	-	0.7333	73.33%
CYP1A2 inhibition	-	0.7601	76.01%
CYP2C8 inhibition	-	0.9647	96.47%
CYP inhibitory promiscuity	-	0.8788	87.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5363	53.63%
Eye corrosion	-	0.9148	91.48%
Eye irritation	-	0.5155	51.55%
Skin irritation	-	0.5653	56.53%
Skin corrosion	-	0.5769	57.69%
Ames mutagenesis	-	0.6078	60.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6074	60.74%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.5827	58.27%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.8164	81.64%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5863	58.63%
Acute Oral Toxicity (c)	III	0.6866	68.66%
Estrogen receptor binding	-	0.8835	88.35%
Androgen receptor binding	-	0.8610	86.10%
Thyroid receptor binding	-	0.7220	72.20%
Glucocorticoid receptor binding	-	0.4801	48.01%
Aromatase binding	-	0.5754	57.54%
PPAR gamma	-	0.6222	62.22%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9671	96.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.33%	92.08%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	85.99%	97.88%
CHEMBL221	P23219	Cyclooxygenase-1	85.65%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.25%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.81%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.35%	95.58%
CHEMBL3401	O75469	Pregnane X receptor	80.33%	94.73%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 75107490
• LOTUS: LTS0012829
• wikiData: Q104200133