2-(4,8-Dimethylcyclodeca-3,7-dien-1-yl)prop-2-enyl 2-methylbut-2-enoate

Details

• Internal ID: 0d9899db-5108-45a6-bed3-335ba43d977d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 2-(4,8-dimethylcyclodeca-3,7-dien-1-yl)prop-2-enyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC(=C)C1CCC(=CCCC(=CC1)C)C
• SMILES (Isomeric): CC=C(C)C(=O)OCC(=C)C1CCC(=CCCC(=CC1)C)C
• InChI: InChI=1S/C20H30O2/c1-6-17(4)20(21)22-14-18(5)19-12-10-15(2)8-7-9-16(3)11-13-19/h6,8,11,19H,5,7,9-10,12-14H2,1-4H3
• InChI Key: VGDNXVJIUATSSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9049	90.49%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4705	47.05%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9324	93.24%
OATP1B3 inhibitior	+	0.8891	88.91%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8353	83.53%
P-glycoprotein inhibitior	-	0.5482	54.82%
P-glycoprotein substrate	-	0.8698	86.98%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	+	0.6250	62.50%
CYP2D6 substrate	-	0.8891	88.91%
CYP3A4 inhibition	-	0.8345	83.45%
CYP2C9 inhibition	-	0.8291	82.91%
CYP2C19 inhibition	-	0.7639	76.39%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.6101	61.01%
CYP2C8 inhibition	-	0.6042	60.42%
CYP inhibitory promiscuity	-	0.6916	69.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	+	0.4525	45.25%
Eye irritation	-	0.7317	73.17%
Skin irritation	+	0.6611	66.11%
Skin corrosion	-	0.9921	99.21%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7635	76.35%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.6497	64.97%
Acute Oral Toxicity (c)	III	0.7718	77.18%
Estrogen receptor binding	-	0.8594	85.94%
Androgen receptor binding	-	0.6822	68.22%
Thyroid receptor binding	-	0.5089	50.89%
Glucocorticoid receptor binding	-	0.5272	52.72%
Aromatase binding	-	0.7005	70.05%
PPAR gamma	-	0.4945	49.45%
Honey bee toxicity	-	0.8808	88.08%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.16%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.05%	97.21%
CHEMBL2581	P07339	Cathepsin D	84.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.61%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.77%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.12%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.67%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.56%	93.00%

Plants that contains it

• Perezia multiflora

Cross-Links

• PubChem: 162883485
• LOTUS: LTS0070106
• wikiData: Q105285727