(7-hydroperoxy-4-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate

Details

• Internal ID: d9a89aba-e88d-4aa4-87b6-4473281b99a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (7-hydroperoxy-4-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
• InChI: InChI=1S/C17H22O7/c1-9-6-13(19)16-10(2)17(20)23-15(16)7-12(8-22-11(3)18)4-5-14(9)24-21/h7,13-16,19,21H,1-2,4-6,8H2,3H3
• InChI Key: SANZOWBUBFMKRE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₇
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.13655304 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9625	96.25%
Caco-2	-	0.5980	59.80%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7588	75.88%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8435	84.35%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7613	76.13%
BSEP inhibitior	-	0.8392	83.92%
P-glycoprotein inhibitior	-	0.7338	73.38%
P-glycoprotein substrate	-	0.7005	70.05%
CYP3A4 substrate	+	0.6109	61.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.8744	87.44%
CYP2C9 inhibition	-	0.8631	86.31%
CYP2C19 inhibition	-	0.8291	82.91%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.6651	66.51%
CYP2C8 inhibition	-	0.6464	64.64%
CYP inhibitory promiscuity	-	0.9028	90.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9663	96.63%
Eye irritation	-	0.7011	70.11%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.9049	90.49%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6398	63.98%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8502	85.02%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.4874	48.74%
Estrogen receptor binding	+	0.5827	58.27%
Androgen receptor binding	+	0.5296	52.96%
Thyroid receptor binding	-	0.6118	61.18%
Glucocorticoid receptor binding	+	0.7011	70.11%
Aromatase binding	-	0.6646	66.46%
PPAR gamma	-	0.5963	59.63%
Honey bee toxicity	-	0.8124	81.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9784	97.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.07%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.68%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.22%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%

Plants that contains it

• Centaurea paui

Cross-Links

• PubChem: 162922148
• LOTUS: LTS0016488
• wikiData: Q105248986