8'-Multijuguinol

Details

• Internal ID: a17eff04-761d-4902-9d4e-866db695b592
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 6-(8-hydroxydodecyl)-2-methylpyridin-3-ol
• SMILES (Canonical): CCCCC(CCCCCCCC1=NC(=C(C=C1)O)C)O
• SMILES (Isomeric): CCCCC(CCCCCCCC1=NC(=C(C=C1)O)C)O
• InChI: InChI=1S/C18H31NO2/c1-3-4-11-17(20)12-9-7-5-6-8-10-16-13-14-18(21)15(2)19-16/h13-14,17,20-21H,3-12H2,1-2H3
• InChI Key: TZSCTOSDUYUBJK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₁NO₂
• Molecular Weight: 293.40 g/mol
• Exact Mass: 293.235479232 g/mol
• Topological Polar Surface Area (TPSA): 53.40 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• CHEMBL2023559

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6963	69.63%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7746	77.46%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5876	58.76%
P-glycoprotein inhibitior	-	0.8944	89.44%
P-glycoprotein substrate	-	0.6955	69.55%
CYP3A4 substrate	-	0.5438	54.38%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.6694	66.94%
CYP3A4 inhibition	-	0.6786	67.86%
CYP2C9 inhibition	-	0.8697	86.97%
CYP2C19 inhibition	-	0.6541	65.41%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	+	0.5582	55.82%
CYP2C8 inhibition	-	0.6625	66.25%
CYP inhibitory promiscuity	-	0.7099	70.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9618	96.18%
Eye irritation	-	0.9265	92.65%
Skin irritation	-	0.6813	68.13%
Skin corrosion	-	0.7622	76.22%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7877	78.77%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.6595	65.95%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5536	55.36%
Acute Oral Toxicity (c)	III	0.7164	71.64%
Estrogen receptor binding	+	0.8065	80.65%
Androgen receptor binding	-	0.6056	60.56%
Thyroid receptor binding	+	0.6577	65.77%
Glucocorticoid receptor binding	-	0.5730	57.30%
Aromatase binding	-	0.6529	65.29%
PPAR gamma	+	0.7667	76.67%
Honey bee toxicity	-	0.9858	98.58%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5698	56.98%
Fish aquatic toxicity	-	0.4356	43.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	93.57%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	91.25%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.57%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.36%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.56%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.52%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	86.46%	93.31%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	85.36%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.56%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.76%	96.90%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.47%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.61%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.46%	93.65%

Plants that contains it

• Senna multijuga

Cross-Links

• PubChem: 57379203
• LOTUS: LTS0087407
• wikiData: Q105268359