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

Details

• Internal ID: 2ad1a21f-10cd-494c-90ad-bd298a356cc1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) acetate
• InChI: InChI=1S/C17H22O6/c1-9-5-6-13(23-20)10(2)8-15(21-12(4)18)16-11(3)17(19)22-14(16)7-9/h7,13-16,20H,2-3,5-6,8H2,1,4H3
• InChI Key: BWIRHKRGIDAFBK-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): 82.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6622	66.22%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.8803	88.03%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.9066	90.66%
P-glycoprotein inhibitior	-	0.7560	75.60%
P-glycoprotein substrate	-	0.8084	80.84%
CYP3A4 substrate	+	0.6059	60.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.7366	73.66%
CYP2C9 inhibition	-	0.8235	82.35%
CYP2C19 inhibition	-	0.7920	79.20%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	+	0.6075	60.75%
CYP2C8 inhibition	-	0.6987	69.87%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6395	63.95%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.6492	64.92%
Skin irritation	-	0.6136	61.36%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5818	58.18%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6657	66.57%
skin sensitisation	-	0.7948	79.48%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6298	62.98%
Acute Oral Toxicity (c)	II	0.3904	39.04%
Estrogen receptor binding	+	0.5651	56.51%
Androgen receptor binding	+	0.5421	54.21%
Thyroid receptor binding	-	0.5312	53.12%
Glucocorticoid receptor binding	+	0.7406	74.06%
Aromatase binding	-	0.6510	65.10%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8036	80.36%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.07%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.19%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.26%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.10%	97.09%

Plants that contains it

• Calea clematidea
• Cassinia subtropica

Cross-Links

• PubChem: 162852159
• LOTUS: LTS0161856
• wikiData: Q104947263