7'-Multijuguinone

Details

• Internal ID: 22814b2b-8d73-40c5-b515-73be8abe4a06
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecan-6-one
• InChI: InChI=1S/C18H29NO2/c1-3-4-7-11-17(20)12-9-6-5-8-10-16-13-14-18(21)15(2)19-16/h13-14,21H,3-12H2,1-2H3
• InChI Key: PNDONWACGNWBOR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₂
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.219829168 g/mol
• Topological Polar Surface Area (TPSA): 50.20 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CHEMBL1087642

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8637	86.37%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7455	74.55%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8907	89.07%
P-glycoprotein inhibitior	-	0.7958	79.58%
P-glycoprotein substrate	-	0.7778	77.78%
CYP3A4 substrate	-	0.5589	55.89%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.5919	59.19%
CYP2C9 inhibition	-	0.8631	86.31%
CYP2C19 inhibition	-	0.6397	63.97%
CYP2D6 inhibition	-	0.8449	84.49%
CYP1A2 inhibition	+	0.6131	61.31%
CYP2C8 inhibition	+	0.4600	46.00%
CYP inhibitory promiscuity	-	0.7545	75.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7572	75.72%
Eye corrosion	-	0.9669	96.69%
Eye irritation	-	0.7033	70.33%
Skin irritation	-	0.6844	68.44%
Skin corrosion	-	0.8289	82.89%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7664	76.64%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5949	59.49%
skin sensitisation	-	0.6307	63.07%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5392	53.92%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.7213	72.13%
Estrogen receptor binding	+	0.6202	62.02%
Androgen receptor binding	-	0.6790	67.90%
Thyroid receptor binding	+	0.6536	65.36%
Glucocorticoid receptor binding	-	0.5722	57.22%
Aromatase binding	-	0.7778	77.78%
PPAR gamma	+	0.7499	74.99%
Honey bee toxicity	-	0.9896	98.96%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8234	82.34%
Fish aquatic toxicity	-	0.3915	39.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.93%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	92.24%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.76%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.33%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.81%	93.65%
CHEMBL1781	P11387	DNA topoisomerase I	83.70%	97.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.38%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.21%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.12%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.43%	96.90%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.41%	92.68%

Plants that contains it

• Senna multijuga

Cross-Links

• PubChem: 45378269
• LOTUS: LTS0177608
• wikiData: Q104195079