1,2-Bis(3,7-dimethylocta-2,6-dienyl)guanidine

Details

• Internal ID: 3b34b312-1b1b-47c5-9c16-1bc6179e16e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 1,2-bis(3,7-dimethylocta-2,6-dienyl)guanidine
• SMILES (Canonical): CC(=CCCC(=CCNC(=NCC=C(C)CCC=C(C)C)N)C)C
• SMILES (Isomeric): CC(=CCCC(=CCNC(=NCC=C(C)CCC=C(C)C)N)C)C
• InChI: InChI=1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-23-21(22)24-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H3,22,23,24)
• InChI Key: WWGVMWNCEFTAEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₇N₃
• Molecular Weight: 331.50 g/mol
• Exact Mass: 331.298748193 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.28
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9523	95.23%
Caco-2	+	0.5525	55.25%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6268	62.68%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5787	57.87%
P-glycoprotein inhibitior	-	0.5905	59.05%
P-glycoprotein substrate	-	0.7603	76.03%
CYP3A4 substrate	-	0.5547	55.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7566	75.66%
CYP3A4 inhibition	-	0.9253	92.53%
CYP2C9 inhibition	-	0.8050	80.50%
CYP2C19 inhibition	-	0.7933	79.33%
CYP2D6 inhibition	-	0.7042	70.42%
CYP1A2 inhibition	-	0.7605	76.05%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.8777	87.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5332	53.32%
Eye corrosion	-	0.9038	90.38%
Eye irritation	-	0.8899	88.99%
Skin irritation	-	0.5494	54.94%
Skin corrosion	-	0.6025	60.25%
Ames mutagenesis	-	0.6278	62.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8092	80.92%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.5443	54.43%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.8275	82.75%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6727	67.27%
Acute Oral Toxicity (c)	III	0.6402	64.02%
Estrogen receptor binding	-	0.6031	60.31%
Androgen receptor binding	-	0.7644	76.44%
Thyroid receptor binding	+	0.6624	66.24%
Glucocorticoid receptor binding	+	0.6213	62.13%
Aromatase binding	+	0.7609	76.09%
PPAR gamma	+	0.7029	70.29%
Honey bee toxicity	-	0.7515	75.15%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9428	94.28%

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	96.55%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.48%	95.58%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.07%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.66%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.34%	89.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.95%	93.10%
CHEMBL3587	Q02750	Dual specificity mitogen-activated protein kinase kinase 1	81.07%	97.93%
CHEMBL255	P29275	Adenosine A2b receptor	81.02%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.37%	96.95%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 162820217
• LOTUS: LTS0030797
• wikiData: Q104200687