methyl 2-[7-(3,7-dimethylocta-2,6-dienyl)-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate

Details

• Internal ID: ec478175-9343-4768-8678-3e1106e74266
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: methyl 2-[7-(3,7-dimethylocta-2,6-dienyl)-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate
• InChI: InChI=1S/C29H40O4/c1-19(2)9-8-10-21(5)12-14-23-17-26(30)29(18-27(31)33-7)24(15-11-20(3)4)22(6)13-16-25(29)28(23)32/h9,11-13,17,24-25H,8,10,14-16,18H2,1-7H3
• InChI Key: KQRHISQZMXFNKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₄
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.29265975 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.64
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8430	84.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.8282	82.82%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9903	99.03%
P-glycoprotein inhibitior	+	0.8972	89.72%
P-glycoprotein substrate	-	0.5074	50.74%
CYP3A4 substrate	+	0.6601	66.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.6640	66.40%
CYP2C9 inhibition	-	0.8667	86.67%
CYP2C19 inhibition	-	0.8534	85.34%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.9317	93.17%
CYP2C8 inhibition	-	0.6622	66.22%
CYP inhibitory promiscuity	-	0.8219	82.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8963	89.63%
Carcinogenicity (trinary)	Non-required	0.6684	66.84%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9533	95.33%
Skin irritation	-	0.6203	62.03%
Skin corrosion	-	0.9841	98.41%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7976	79.76%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6336	63.36%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6487	64.87%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	+	0.6577	65.77%
Androgen receptor binding	+	0.6531	65.31%
Thyroid receptor binding	+	0.6742	67.42%
Glucocorticoid receptor binding	+	0.8147	81.47%
Aromatase binding	-	0.5147	51.47%
PPAR gamma	+	0.6725	67.25%
Honey bee toxicity	-	0.7667	76.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	98.70%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.27%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.63%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.41%	85.30%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.60%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.90%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.55%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.64%	97.21%

Plants that contains it

• Lettowianthus stellatus

Cross-Links

• PubChem: 162888200
• LOTUS: LTS0115129
• wikiData: Q105144739