(6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-8,9,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate

Details

• Internal ID: 0fed3153-b786-40d1-aaab-b481b5a9b3ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-8,9,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C19H20O6/c1-10(2)18(22)24-14-8-13(9-20)7-5-6-11(3)16(21)17-15(14)12(4)19(23)25-17/h7-9,15-17,21H,1,3-6H2,2H3
• InChI Key: MFFGLCYYMGFWST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.92
• 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	+	0.9608	96.08%
Caco-2	-	0.7009	70.09%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7532	75.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.6559	65.59%
P-glycoprotein inhibitior	-	0.6986	69.86%
P-glycoprotein substrate	-	0.7877	78.77%
CYP3A4 substrate	+	0.6082	60.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.9021	90.21%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	-	0.7600	76.00%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	+	0.5320	53.20%
CYP2C8 inhibition	-	0.5956	59.56%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.4736	47.36%
Eye corrosion	-	0.8639	86.39%
Eye irritation	-	0.8298	82.98%
Skin irritation	-	0.6235	62.35%
Skin corrosion	-	0.8501	85.01%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4341	43.41%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7283	72.83%
skin sensitisation	-	0.7619	76.19%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7633	76.33%
Acute Oral Toxicity (c)	IV	0.3536	35.36%
Estrogen receptor binding	+	0.6594	65.94%
Androgen receptor binding	-	0.4877	48.77%
Thyroid receptor binding	-	0.5165	51.65%
Glucocorticoid receptor binding	+	0.6998	69.98%
Aromatase binding	-	0.6014	60.14%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.6791	67.91%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9018	90.18%

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	95.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.13%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.96%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.14%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.36%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.44%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.08%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 163046812
• LOTUS: LTS0004370
• wikiData: Q105162627