(6-formyl-11-hydroxy-5-methoxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate

Details

• Internal ID: 5115156b-8f64-47d8-bf49-2e7cb43ebeeb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (6-formyl-11-hydroxy-5-methoxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C20H24O7/c1-10(2)19(23)27-18-14-12(4)20(24)26-17(14)15(22)11(3)7-6-8-13(9-21)16(18)25-5/h8-9,14-18,22H,1,3-4,6-7H2,2,5H3
• InChI Key: LQWAJKFPTTWLRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 7
• 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	+	0.9506	95.06%
Caco-2	-	0.6366	63.66%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7218	72.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8558	85.58%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.7278	72.78%
P-glycoprotein inhibitior	-	0.6366	63.66%
P-glycoprotein substrate	-	0.6120	61.20%
CYP3A4 substrate	+	0.6183	61.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.8228	82.28%
CYP2C9 inhibition	-	0.8197	81.97%
CYP2C19 inhibition	-	0.7548	75.48%
CYP2D6 inhibition	-	0.9103	91.03%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6651	66.51%
CYP inhibitory promiscuity	-	0.8607	86.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5271	52.71%
Eye corrosion	-	0.9119	91.19%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.6909	69.09%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4277	42.77%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7693	76.93%
Acute Oral Toxicity (c)	II	0.3131	31.31%
Estrogen receptor binding	+	0.6562	65.62%
Androgen receptor binding	-	0.5317	53.17%
Thyroid receptor binding	-	0.5538	55.38%
Glucocorticoid receptor binding	+	0.6179	61.79%
Aromatase binding	-	0.6006	60.06%
PPAR gamma	+	0.6461	64.61%
Honey bee toxicity	-	0.6637	66.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8471	84.71%

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	98.19%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.68%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.47%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.03%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.72%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.69%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.84%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.15%	91.19%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 75011973
• LOTUS: LTS0141295
• wikiData: Q105155913