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

Details

• Internal ID: bb33650b-c985-450b-b63f-95da07437b72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 1,1-bis(3,7-dimethylocta-2,6-dienyl)guanidine
• SMILES (Canonical): CC(=CCCC(=CCN(CC=C(C)CCC=C(C)C)C(=N)N)C)C
• SMILES (Isomeric): CC(=CCCC(=CCN(CC=C(C)CCC=C(C)C)C(=N)N)C)C
• InChI: InChI=1S/C21H37N3/c1-17(2)9-7-11-19(5)13-15-24(21(22)23)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)
• InChI Key: ZEAAMJFQDIQIDJ-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): 53.10 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.57
• 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	+	0.9575	95.75%
Caco-2	+	0.7752	77.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6565	65.65%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4579	45.79%
P-glycoprotein inhibitior	+	0.5989	59.89%
P-glycoprotein substrate	-	0.8987	89.87%
CYP3A4 substrate	-	0.6003	60.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7566	75.66%
CYP3A4 inhibition	-	0.9434	94.34%
CYP2C9 inhibition	-	0.8310	83.10%
CYP2C19 inhibition	-	0.8325	83.25%
CYP2D6 inhibition	-	0.8132	81.32%
CYP1A2 inhibition	-	0.7378	73.78%
CYP2C8 inhibition	-	0.9693	96.93%
CYP inhibitory promiscuity	-	0.9475	94.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5335	53.35%
Eye corrosion	-	0.8959	89.59%
Eye irritation	-	0.7435	74.35%
Skin irritation	-	0.5651	56.51%
Skin corrosion	-	0.5652	56.52%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8657	86.57%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.7198	71.98%
skin sensitisation	-	0.7286	72.86%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6427	64.27%
Acute Oral Toxicity (c)	III	0.7278	72.78%
Estrogen receptor binding	-	0.5242	52.42%
Androgen receptor binding	-	0.7961	79.61%
Thyroid receptor binding	+	0.6979	69.79%
Glucocorticoid receptor binding	-	0.6146	61.46%
Aromatase binding	+	0.5406	54.06%
PPAR gamma	+	0.6445	64.45%
Honey bee toxicity	-	0.8904	89.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9339	93.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.04%	97.88%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.31%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	87.49%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.41%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	84.43%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.90%	98.95%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.88%	96.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.28%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.32%	89.34%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 85133793
• LOTUS: LTS0240606
• wikiData: Q104202321