4-(6-Methyl-11-methylidene-10-oxo-4,9-dioxatricyclo[6.3.0.03,5]undecan-5-yl)butan-2-yl acetate

Details

• Internal ID: 6f04f8ef-e31f-48d8-b845-9c59df483a75
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides
• IUPAC Name: 4-(6-methyl-11-methylidene-10-oxo-4,9-dioxatricyclo[6.3.0.03,5]undecan-5-yl)butan-2-yl acetate
• InChI: InChI=1S/C17H24O5/c1-9-7-14-13(11(3)16(19)21-14)8-15-17(9,22-15)6-5-10(2)20-12(4)18/h9-10,13-15H,3,5-8H2,1-2,4H3
• InChI Key: XYXSSTQSUDGMMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.5369	53.69%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6252	62.52%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.8973	89.73%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8804	88.04%
P-glycoprotein inhibitior	-	0.7841	78.41%
P-glycoprotein substrate	-	0.6436	64.36%
CYP3A4 substrate	+	0.6311	63.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.6476	64.76%
CYP2C9 inhibition	-	0.7738	77.38%
CYP2C19 inhibition	-	0.7905	79.05%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	+	0.5956	59.56%
CYP2C8 inhibition	-	0.8431	84.31%
CYP inhibitory promiscuity	-	0.8869	88.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6240	62.40%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.7968	79.68%
Skin irritation	-	0.5672	56.72%
Skin corrosion	-	0.9066	90.66%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4491	44.91%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6631	66.31%
skin sensitisation	-	0.7014	70.14%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7714	77.14%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	+	0.7723	77.23%
Androgen receptor binding	-	0.4925	49.25%
Thyroid receptor binding	+	0.6264	62.64%
Glucocorticoid receptor binding	+	0.7410	74.10%
Aromatase binding	+	0.5795	57.95%
PPAR gamma	+	0.5724	57.24%
Honey bee toxicity	-	0.7678	76.78%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.93%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.53%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	88.61%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.44%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.51%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.06%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.51%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.35%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.60%	95.89%

Plants that contains it

• Carpesium longifolium

Cross-Links

• PubChem: 72824922
• LOTUS: LTS0171895
• wikiData: Q105344729