Mansonone S

Details

• Internal ID: 15b55a39-9ff9-4e3b-b1c1-09163cb34c55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydronaphthalene-2,6-dione
• InChI: InChI=1S/C15H18O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5,7-8,18H,6H2,1-4H3
• InChI Key: LAGZRKDQPWWRRT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• RefChem:155711
• 5-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydronaphthalene-2,6-dione
• 616880-67-2
• CHEMBL459446

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8500	85.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8210	82.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8125	81.25%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.8508	85.08%
CYP3A4 substrate	-	0.5654	56.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.7627	76.27%
CYP2C9 inhibition	-	0.6910	69.10%
CYP2C19 inhibition	-	0.7768	77.68%
CYP2D6 inhibition	-	0.8387	83.87%
CYP1A2 inhibition	-	0.7153	71.53%
CYP2C8 inhibition	-	0.9671	96.71%
CYP inhibitory promiscuity	-	0.7230	72.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5102	51.02%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.8505	85.05%
Skin irritation	-	0.5946	59.46%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6529	65.29%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6888	68.88%
skin sensitisation	+	0.5865	58.65%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4556	45.56%
Acute Oral Toxicity (c)	III	0.5766	57.66%
Estrogen receptor binding	-	0.6439	64.39%
Androgen receptor binding	-	0.5089	50.89%
Thyroid receptor binding	-	0.5958	59.58%
Glucocorticoid receptor binding	-	0.5744	57.44%
Aromatase binding	-	0.8551	85.51%
PPAR gamma	-	0.7439	74.39%
Honey bee toxicity	-	0.8285	82.85%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9687	96.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.72%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.22%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.51%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.31%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.98%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.44%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.07%	99.15%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 21589522
• LOTUS: LTS0146408
• wikiData: Q104399853