[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate

Details

• Internal ID: 1ca03df8-616d-450c-a09a-26371ff02ab2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
• InChI: InChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h4,6,14-16,18,20H,5,7-8H2,1-3H3
• InChI Key: UNANNKAWBHGWLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	+	0.5197	51.97%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7589	75.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6895	68.95%
P-glycoprotein inhibitior	-	0.7147	71.47%
P-glycoprotein substrate	-	0.6928	69.28%
CYP3A4 substrate	+	0.5833	58.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8940	89.40%
CYP3A4 inhibition	+	0.5433	54.33%
CYP2C9 inhibition	-	0.8727	87.27%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.5118	51.18%
CYP2C8 inhibition	-	0.8056	80.56%
CYP inhibitory promiscuity	-	0.8787	87.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.9377	93.77%
Skin irritation	-	0.5913	59.13%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6902	69.02%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6888	68.88%
skin sensitisation	-	0.8802	88.02%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7373	73.73%
Acute Oral Toxicity (c)	III	0.4850	48.50%
Estrogen receptor binding	+	0.5998	59.98%
Androgen receptor binding	-	0.6135	61.35%
Thyroid receptor binding	-	0.5548	55.48%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	-	0.7300	73.00%
PPAR gamma	-	0.5184	51.84%
Honey bee toxicity	-	0.7335	73.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9484	94.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.63%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.21%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	83.08%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	82.53%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	81.30%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.03%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.72%	94.00%

Plants that contains it

• Artemisia judaica

Cross-Links

• PubChem: 162921902
• LOTUS: LTS0115243
• wikiData: Q105275876