(4-Hydroxy-2,8-dimethyl-5-propan-2-ylcyclodeca-2,8-dien-1-yl) 3-methylbut-2-enoate

Details

• Internal ID: 9435b675-2e7a-4715-b2bc-c335927054b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (4-hydroxy-2,8-dimethyl-5-propan-2-ylcyclodeca-2,8-dien-1-yl) 3-methylbut-2-enoate
• InChI: InChI=1S/C20H32O3/c1-13(2)11-20(22)23-19-10-8-15(5)7-9-17(14(3)4)18(21)12-16(19)6/h8,11-12,14,17-19,21H,7,9-10H2,1-6H3
• InChI Key: CERVTUAUCFTECC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8736	87.36%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8667	86.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8597	85.97%
P-glycoprotein inhibitior	-	0.6892	68.92%
P-glycoprotein substrate	-	0.7287	72.87%
CYP3A4 substrate	+	0.5765	57.65%
CYP2C9 substrate	-	0.5799	57.99%
CYP2D6 substrate	-	0.9003	90.03%
CYP3A4 inhibition	-	0.7841	78.41%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	-	0.7453	74.53%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.6275	62.75%
CYP2C8 inhibition	-	0.7950	79.50%
CYP inhibitory promiscuity	-	0.8865	88.65%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9071	90.71%
Carcinogenicity (trinary)	Non-required	0.6143	61.43%
Eye corrosion	-	0.9575	95.75%
Eye irritation	-	0.9505	95.05%
Skin irritation	-	0.5353	53.53%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8289	82.89%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5160	51.60%
skin sensitisation	+	0.5585	55.85%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5053	50.53%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5284	52.84%
Acute Oral Toxicity (c)	III	0.5146	51.46%
Estrogen receptor binding	-	0.5126	51.26%
Androgen receptor binding	-	0.5771	57.71%
Thyroid receptor binding	-	0.5092	50.92%
Glucocorticoid receptor binding	+	0.5988	59.88%
Aromatase binding	-	0.7151	71.51%
PPAR gamma	-	0.5514	55.14%
Honey bee toxicity	-	0.7163	71.63%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9902	99.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.17%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.56%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.55%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.15%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.94%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.24%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.70%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.02%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.80%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	80.48%	94.73%

Plants that contains it

• Curio talinoides

Cross-Links

• PubChem: 163064950
• LOTUS: LTS0022339
• wikiData: Q104956004