methyl 2-[7-(acetyloxymethyl)-5-hydroxy-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

Details

• Internal ID: 610545b6-43dc-4de5-8173-0f3401c94ba2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl 2-[7-(acetyloxymethyl)-5-hydroxy-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
• InChI: InChI=1S/C23H36O6/c1-15(24)28-14-16-12-17(25)19-20(2,3)8-7-9-22(19,5)23(16)11-10-21(4,29-23)13-18(26)27-6/h12,17,19,25H,7-11,13-14H2,1-6H3
• InChI Key: RSUWYVAJUFBIDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₆
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.25118886 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	+	0.5658	56.58%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8321	83.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7928	79.28%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7486	74.86%
P-glycoprotein inhibitior	+	0.5759	57.59%
P-glycoprotein substrate	-	0.6859	68.59%
CYP3A4 substrate	+	0.6503	65.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.7910	79.10%
CYP2C9 inhibition	-	0.6448	64.48%
CYP2C19 inhibition	-	0.8074	80.74%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.7071	70.71%
CYP2C8 inhibition	+	0.5058	50.58%
CYP inhibitory promiscuity	-	0.8073	80.73%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5988	59.88%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8529	85.29%
Skin irritation	-	0.6388	63.88%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6470	64.70%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6959	69.59%
skin sensitisation	-	0.8498	84.98%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4502	45.02%
Acute Oral Toxicity (c)	III	0.4855	48.55%
Estrogen receptor binding	+	0.8689	86.89%
Androgen receptor binding	+	0.6447	64.47%
Thyroid receptor binding	+	0.7163	71.63%
Glucocorticoid receptor binding	+	0.8687	86.87%
Aromatase binding	+	0.8635	86.35%
PPAR gamma	+	0.6613	66.13%
Honey bee toxicity	-	0.8111	81.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	99.19%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.79%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.47%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.93%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.63%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.48%	86.33%

Plants that contains it

• Isocoma tenuisecta

Cross-Links

• PubChem: 13994599
• LOTUS: LTS0224926
• wikiData: Q105244889