(8-Formyl-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl) 2-methylprop-2-enoate

Details

• Internal ID: 03d1c1c2-fda7-4304-bfc5-d7dae1e61d22
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (8-formyl-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C18H20O7/c1-8(2)17(21)24-15-12-9(3)18(22)25-16(12)14-11(23-14)6-4-5-10(7-19)13(15)20/h5,7,11-16,20H,1,3-4,6H2,2H3
• InChI Key: NYTPQZXKKWQIHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.62
• H-Bond Acceptor: 7
• 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	+	0.9483	94.83%
Caco-2	-	0.7236	72.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7608	76.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8572	85.72%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8841	88.41%
P-glycoprotein inhibitior	-	0.6797	67.97%
P-glycoprotein substrate	-	0.7102	71.02%
CYP3A4 substrate	+	0.6073	60.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.8625	86.25%
CYP2C9 inhibition	-	0.8460	84.60%
CYP2C19 inhibition	-	0.8069	80.69%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.6585	65.85%
CYP2C8 inhibition	-	0.7513	75.13%
CYP inhibitory promiscuity	-	0.9003	90.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Danger	0.4519	45.19%
Eye corrosion	-	0.9319	93.19%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.6559	65.59%
Skin corrosion	-	0.8588	85.88%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6439	64.39%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.7456	74.56%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.8993	89.93%
Acute Oral Toxicity (c)	III	0.3635	36.35%
Estrogen receptor binding	+	0.7693	76.93%
Androgen receptor binding	-	0.5093	50.93%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7558	75.58%
Aromatase binding	+	0.5360	53.60%
PPAR gamma	+	0.6785	67.85%
Honey bee toxicity	-	0.7313	73.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7713	77.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.03%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.95%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.15%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.43%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.84%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.38%	86.33%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 162942562
• LOTUS: LTS0260811
• wikiData: Q105187676