Methyl 2-[5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate

Details

• Internal ID: 5fc78e7d-4bbb-42d6-b88c-4d15109b08bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 2-[5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
• InChI: InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3
• InChI Key: JZZHOKITGPASIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.7900	79.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7546	75.46%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5141	51.41%
P-glycoprotein inhibitior	-	0.8131	81.31%
P-glycoprotein substrate	-	0.6689	66.89%
CYP3A4 substrate	+	0.5344	53.44%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.7798	77.98%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.7867	78.67%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.7485	74.85%
CYP2C8 inhibition	-	0.7680	76.80%
CYP inhibitory promiscuity	-	0.8611	86.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6550	65.50%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9057	90.57%
Eye irritation	+	0.6897	68.97%
Skin irritation	-	0.6295	62.95%
Skin corrosion	-	0.9920	99.20%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7314	73.14%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6056	60.56%
skin sensitisation	-	0.5930	59.30%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7608	76.08%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7750	77.50%
Estrogen receptor binding	-	0.7428	74.28%
Androgen receptor binding	-	0.7193	71.93%
Thyroid receptor binding	-	0.6723	67.23%
Glucocorticoid receptor binding	+	0.6916	69.16%
Aromatase binding	-	0.7134	71.34%
PPAR gamma	-	0.7326	73.26%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.15%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.36%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.62%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.47%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.21%	91.19%

Plants that contains it

• Bedfordia salicina

Cross-Links

• PubChem: 163006740
• LOTUS: LTS0051104
• wikiData: Q105137736