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

Details

• Internal ID: dd8487a2-d034-4af8-ab34-5ed070a9c7a4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (4-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
• InChI: InChI=1S/C19H24O7/c1-10-5-6-15(22)11(2)8-17(25-13(4)21)18-14(9-24-12(3)20)19(23)26-16(18)7-10/h7-8,15-17,22H,5-6,9H2,1-4H3
• InChI Key: PTNBEYQHWBDDAI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.75
• 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	+	0.9929	99.29%
Caco-2	+	0.6498	64.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7378	73.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7984	79.84%
P-glycoprotein inhibitior	-	0.5055	50.55%
P-glycoprotein substrate	-	0.8137	81.37%
CYP3A4 substrate	+	0.5865	58.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8936	89.36%
CYP3A4 inhibition	-	0.6459	64.59%
CYP2C9 inhibition	-	0.8161	81.61%
CYP2C19 inhibition	-	0.9177	91.77%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	+	0.5151	51.51%
CYP2C8 inhibition	-	0.6576	65.76%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6131	61.31%
Eye corrosion	-	0.9752	97.52%
Eye irritation	-	0.8878	88.78%
Skin irritation	-	0.5383	53.83%
Skin corrosion	-	0.9112	91.12%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7784	77.84%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5839	58.39%
skin sensitisation	-	0.8563	85.63%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6305	63.05%
Acute Oral Toxicity (c)	III	0.5177	51.77%
Estrogen receptor binding	+	0.5569	55.69%
Androgen receptor binding	+	0.5690	56.90%
Thyroid receptor binding	-	0.5595	55.95%
Glucocorticoid receptor binding	+	0.7010	70.10%
Aromatase binding	-	0.6877	68.77%
PPAR gamma	+	0.6714	67.14%
Honey bee toxicity	-	0.8254	82.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9022	90.22%

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	93.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.70%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.17%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.79%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.51%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.40%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.40%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.35%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.33%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.30%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163019888
• LOTUS: LTS0236554
• wikiData: Q105214764