[(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 59b05d5b-856b-41b5-9d1a-a8e6c3829c37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2R,4S,4aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H30O2/c1-7-14(5)20(21)22-19-11-17(12(2)3)18-10-13(4)8-9-16(18)15(19)6/h7,10,12,17-19H,8-9,11H2,1-6H3/b14-7+/t17-,18+,19+/m0/s1
• InChI Key: CHTNJNLLXNEPBK-HDPYBKQUSA-N
• Popularity: 2 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: 4.30
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9444	94.44%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6533	65.33%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7188	71.88%
P-glycoprotein inhibitior	-	0.4330	43.30%
P-glycoprotein substrate	-	0.7586	75.86%
CYP3A4 substrate	+	0.5469	54.69%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.8926	89.26%
CYP2C9 inhibition	-	0.8466	84.66%
CYP2C19 inhibition	+	0.5256	52.56%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.7264	72.64%
CYP2C8 inhibition	-	0.8308	83.08%
CYP inhibitory promiscuity	-	0.7659	76.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9254	92.54%
Carcinogenicity (trinary)	Non-required	0.5185	51.85%
Eye corrosion	-	0.9772	97.72%
Eye irritation	-	0.8753	87.53%
Skin irritation	-	0.5561	55.61%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6939	69.39%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6731	67.31%
skin sensitisation	+	0.6564	65.64%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6862	68.62%
Acute Oral Toxicity (c)	III	0.7828	78.28%
Estrogen receptor binding	-	0.6118	61.18%
Androgen receptor binding	-	0.4916	49.16%
Thyroid receptor binding	-	0.5588	55.88%
Glucocorticoid receptor binding	+	0.6505	65.05%
Aromatase binding	-	0.7183	71.83%
PPAR gamma	+	0.6636	66.36%
Honey bee toxicity	-	0.6413	64.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9913	99.13%

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	94.62%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.47%	97.21%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.41%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.25%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.09%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.77%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.62%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.07%	89.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.13%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%

Plants that contains it

• Heterotheca subaxillaris

Cross-Links

• PubChem: 163011483
• LOTUS: LTS0190241
• wikiData: Q104959261