12'-Hydroxy-7'-Multijuguinone

Details

• Internal ID: d9582081-a731-4b49-bb60-af05048acc9f
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 1-hydroxy-12-(5-hydroxy-6-methyl-2-pyridinyl)dodecan-6-one
• InChI: InChI=1S/C18H29NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,20,22H,2-11,14H2,1H3
• InChI Key: YRVGMUCBUGPWMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₃
• Molecular Weight: 307.40 g/mol
• Exact Mass: 307.21474379 g/mol
• Topological Polar Surface Area (TPSA): 70.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• 12'-hydroxy-7'-multijuguinone
• 1-hydroxy-12-(5-hydroxy-6-methylpyridin-2-yl)dodecan-6-one
• CHEMBL1087643

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.6455	64.55%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9276	92.76%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7801	78.01%
P-glycoprotein inhibitior	-	0.8054	80.54%
P-glycoprotein substrate	-	0.8488	84.88%
CYP3A4 substrate	-	0.5413	54.13%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.7765	77.65%
CYP3A4 inhibition	-	0.7046	70.46%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8306	83.06%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.7659	76.59%
CYP2C8 inhibition	-	0.6704	67.04%
CYP inhibitory promiscuity	-	0.8711	87.11%
UGT catelyzed	-	0.8638	86.38%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7439	74.39%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.7142	71.42%
Skin irritation	-	0.7199	71.99%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8639	86.39%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5827	58.27%
skin sensitisation	-	0.8056	80.56%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5641	56.41%
Acute Oral Toxicity (c)	III	0.7731	77.31%
Estrogen receptor binding	+	0.6638	66.38%
Androgen receptor binding	-	0.6790	67.90%
Thyroid receptor binding	+	0.6701	67.01%
Glucocorticoid receptor binding	-	0.4834	48.34%
Aromatase binding	-	0.7046	70.46%
PPAR gamma	+	0.8173	81.73%
Honey bee toxicity	-	0.9781	97.81%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6845	68.45%
Fish aquatic toxicity	-	0.8895	88.95%

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	93.61%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.73%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.19%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.57%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.26%	93.65%

Plants that contains it

• Senna multijuga

Cross-Links

• PubChem: 45378270
• LOTUS: LTS0223532
• wikiData: Q104202012