[1-(2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-3-methylpent-4-en-2-yl] acetate

Details

• Internal ID: ffe89c2a-8720-4be5-8fd4-70ce0e11f1e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [1-(2-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-3-methylpent-4-en-2-yl] acetate
• InChI: InChI=1S/C24H40O5/c1-9-23(7,27)20(28-16(2)25)15-19-22(6)13-10-12-21(4,5)18(22)11-14-24(19,8)29-17(3)26/h9,18-20,27H,1,10-15H2,2-8H3
• InChI Key: JZXLWYFFWAOJER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.60 g/mol
• Exact Mass: 408.28757437 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5429	54.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8056	80.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.8300	83.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5756	57.56%
P-glycoprotein inhibitior	+	0.5851	58.51%
P-glycoprotein substrate	-	0.7775	77.75%
CYP3A4 substrate	+	0.6653	66.53%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	+	0.5360	53.60%
CYP2C9 inhibition	-	0.8897	88.97%
CYP2C19 inhibition	-	0.8673	86.73%
CYP2D6 inhibition	-	0.9655	96.55%
CYP1A2 inhibition	-	0.9182	91.82%
CYP2C8 inhibition	+	0.5650	56.50%
CYP inhibitory promiscuity	-	0.9657	96.57%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Non-required	0.7196	71.96%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9288	92.88%
Skin irritation	-	0.5515	55.15%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6732	67.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7467	74.67%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5577	55.77%
skin sensitisation	-	0.6823	68.23%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5212	52.12%
Acute Oral Toxicity (c)	III	0.7833	78.33%
Estrogen receptor binding	+	0.8455	84.55%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5883	58.83%
Glucocorticoid receptor binding	+	0.7744	77.44%
Aromatase binding	+	0.6898	68.98%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.7500	75.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.59%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.92%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.61%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.11%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	85.43%	94.75%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	85.11%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.48%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.12%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.87%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.51%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.74%	89.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.72%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.38%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.38%	95.89%
CHEMBL5028	O14672	ADAM10	82.27%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.16%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.07%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.98%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.83%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.75%	98.75%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.07%	93.03%

Plants that contains it

• Ptychanthus striatus

Cross-Links

• PubChem: 73810077
• LOTUS: LTS0269049
• wikiData: Q105137702