Nitensidine C

Details

• Internal ID: 3f48bf00-93be-4458-b741-50c920fcdfdc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethylguanidine
• SMILES (Canonical): CC(=CCCC(=CCN(C)C(=N)N(C)CC=C(C)CCC=C(C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CN(C(=N)N(C/C=C(/CCC=C(C)C)\C)C)C)/C)C
• InChI: InChI=1S/C23H41N3/c1-19(2)11-9-13-21(5)15-17-25(7)23(24)26(8)18-16-22(6)14-10-12-20(3)4/h11-12,15-16,24H,9-10,13-14,17-18H2,1-8H3/b21-15+,22-16+
• InChI Key: NQJSPBXUQXWVRB-YHARCJFQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₁N₃
• Molecular Weight: 359.60 g/mol
• Exact Mass: 359.330048321 g/mol
• Topological Polar Surface Area (TPSA): 30.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• nitensideine C
• CHEMBL455111
• 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3-dimethyl-guanidine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9422	94.22%
Caco-2	+	0.6468	64.68%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5111	51.11%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6665	66.65%
P-glycoprotein inhibitior	+	0.6716	67.16%
P-glycoprotein substrate	-	0.9240	92.40%
CYP3A4 substrate	-	0.5349	53.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7077	70.77%
CYP3A4 inhibition	-	0.9796	97.96%
CYP2C9 inhibition	-	0.8487	84.87%
CYP2C19 inhibition	-	0.8537	85.37%
CYP2D6 inhibition	-	0.8553	85.53%
CYP1A2 inhibition	-	0.6576	65.76%
CYP2C8 inhibition	-	0.9797	97.97%
CYP inhibitory promiscuity	-	0.9505	95.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.8437	84.37%
Eye irritation	-	0.8024	80.24%
Skin irritation	-	0.5245	52.45%
Skin corrosion	+	0.6328	63.28%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8248	82.48%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.7448	74.48%
skin sensitisation	-	0.7507	75.07%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7059	70.59%
Estrogen receptor binding	-	0.5103	51.03%
Androgen receptor binding	-	0.7571	75.71%
Thyroid receptor binding	+	0.6531	65.31%
Glucocorticoid receptor binding	-	0.5848	58.48%
Aromatase binding	+	0.6663	66.63%
PPAR gamma	+	0.6238	62.38%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9068	90.68%

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	91.34%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.17%	92.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.82%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	86.15%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.88%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.30%	99.17%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.88%	97.88%

Plants that contains it

• Pterogyne nitens

Cross-Links

• PubChem: 10570471
• LOTUS: LTS0096367
• wikiData: Q105183908