(2-Hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylprop-2-enoate

Details

• Internal ID: 72da2802-cb84-448b-bfea-8a63110878c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylprop-2-enoate
• InChI: InChI=1S/C19H24O6/c1-10(2)17(21)23-9-12-6-5-7-19(4)16(25-19)15(20)14-11(3)18(22)24-13(14)8-12/h6,13-16,20H,1,3,5,7-9H2,2,4H3
• InChI Key: SVMXSRCNQMBQQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 6
• 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	+	0.9527	95.27%
Caco-2	-	0.5543	55.43%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7903	79.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8984	89.84%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5229	52.29%
BSEP inhibitior	-	0.6782	67.82%
P-glycoprotein inhibitior	-	0.7230	72.30%
P-glycoprotein substrate	-	0.6349	63.49%
CYP3A4 substrate	+	0.6691	66.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.7319	73.19%
CYP2C9 inhibition	-	0.8005	80.05%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.5846	58.46%
CYP2C8 inhibition	+	0.5346	53.46%
CYP inhibitory promiscuity	-	0.9232	92.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5363	53.63%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.8240	82.40%
Skin irritation	+	0.5073	50.73%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6676	66.76%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5343	53.43%
skin sensitisation	-	0.8369	83.69%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.9412	94.12%
Acute Oral Toxicity (c)	III	0.4890	48.90%
Estrogen receptor binding	+	0.5483	54.83%
Androgen receptor binding	+	0.5794	57.94%
Thyroid receptor binding	+	0.5362	53.62%
Glucocorticoid receptor binding	+	0.7928	79.28%
Aromatase binding	+	0.6638	66.38%
PPAR gamma	+	0.7572	75.72%
Honey bee toxicity	-	0.6141	61.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.03%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.27%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.13%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.83%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.89%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.68%	91.49%
CHEMBL5028	O14672	ADAM10	80.67%	97.50%

Plants that contains it

• Gochnatia hypoleuca

Cross-Links

• PubChem: 74105569
• LOTUS: LTS0200191
• wikiData: Q105262218