6,10-Dimethyl-2-(4-methyl-5-oxido-2,3-dihydrofuro[3,2-c]quinolin-5-ium-2-yl)undeca-3,5,9-trien-2-ol

Details

• Internal ID: d1c42c83-2397-4edd-979a-299051207693
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6,10-dimethyl-2-(4-methyl-5-oxido-2,3-dihydrofuro[3,2-c]quinolin-5-ium-2-yl)undeca-3,5,9-trien-2-ol
• InChI: InChI=1S/C25H31NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-19(4)26(28)22-14-7-6-13-20(22)24(21)29-23/h6-7,9-10,12-15,23,27H,8,11,16H2,1-5H3
• InChI Key: CPHALJMXKNITBL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₃
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.23039385 g/mol
• Topological Polar Surface Area (TPSA): 54.90 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9637	96.37%
Caco-2	-	0.6504	65.04%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5330	53.30%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9086	90.86%
P-glycoprotein inhibitior	+	0.6731	67.31%
P-glycoprotein substrate	-	0.5593	55.93%
CYP3A4 substrate	+	0.6524	65.24%
CYP2C9 substrate	-	0.6016	60.16%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.6648	66.48%
CYP2C9 inhibition	-	0.6928	69.28%
CYP2C19 inhibition	-	0.5743	57.43%
CYP2D6 inhibition	-	0.7916	79.16%
CYP1A2 inhibition	-	0.5567	55.67%
CYP2C8 inhibition	+	0.5960	59.60%
CYP inhibitory promiscuity	+	0.6378	63.78%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4428	44.28%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8774	87.74%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7996	79.96%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8053	80.53%
Nephrotoxicity	-	0.5921	59.21%
Acute Oral Toxicity (c)	III	0.6074	60.74%
Estrogen receptor binding	+	0.8395	83.95%
Androgen receptor binding	+	0.6128	61.28%
Thyroid receptor binding	+	0.7764	77.64%
Glucocorticoid receptor binding	+	0.7847	78.47%
Aromatase binding	+	0.7720	77.20%
PPAR gamma	+	0.8240	82.40%
Honey bee toxicity	-	0.7725	77.25%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9524	95.24%

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	97.57%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.75%	94.73%
CHEMBL240	Q12809	HERG	90.84%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.22%	92.08%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.20%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.96%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.28%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.91%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192754
• LOTUS: LTS0117799
• wikiData: Q105103025