(6-formyl-11-hydroxy-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: e8306a8c-b1c2-4506-90d3-1466eab1b97d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (6-formyl-11-hydroxy-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/C19H22O6/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/h7,9,14-17,21H,1,3-6,8H2,2H3
• InChI Key: WUHOVZVCQSCCNU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.80
• 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	+	0.9660	96.60%
Caco-2	-	0.7079	70.79%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8033	80.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8815	88.15%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	-	0.6516	65.16%
P-glycoprotein inhibitior	-	0.7455	74.55%
P-glycoprotein substrate	-	0.7215	72.15%
CYP3A4 substrate	+	0.6071	60.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.7879	78.79%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	+	0.5106	51.06%
CYP2C8 inhibition	-	0.6321	63.21%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5769	57.69%
Eye corrosion	-	0.9026	90.26%
Eye irritation	-	0.8404	84.04%
Skin irritation	-	0.6694	66.94%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4844	48.44%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6473	64.73%
skin sensitisation	-	0.8062	80.62%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8503	85.03%
Acute Oral Toxicity (c)	IV	0.4353	43.53%
Estrogen receptor binding	+	0.6835	68.35%
Androgen receptor binding	-	0.5297	52.97%
Thyroid receptor binding	-	0.5617	56.17%
Glucocorticoid receptor binding	+	0.6414	64.14%
Aromatase binding	-	0.6168	61.68%
PPAR gamma	+	0.6477	64.77%
Honey bee toxicity	-	0.6895	68.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	99.00%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	96.13%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.78%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.52%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.52%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.11%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.47%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.27%	96.09%

Plants that contains it

• Milleria quinqueflora

Cross-Links

• PubChem: 162878099
• LOTUS: LTS0223199
• wikiData: Q105313056