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

Details

• Internal ID: 8ca8ef4b-03be-4f47-ada7-f7f4af9efbc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (9-hydroperoxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C19H24O6/c1-10(2)18(20)23-15-8-11(3)6-7-14(25-22)12(4)9-16-17(15)13(5)19(21)24-16/h8,14-17,22H,1,4-7,9H2,2-3H3
• InChI Key: ZKQWDJFVKBUBDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• 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	+	0.9721	97.21%
Caco-2	-	0.5146	51.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6630	66.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9001	90.01%
OATP1B3 inhibitior	+	0.8980	89.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.8580	85.80%
P-glycoprotein inhibitior	-	0.7920	79.20%
P-glycoprotein substrate	-	0.7298	72.98%
CYP3A4 substrate	+	0.6349	63.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.8164	81.64%
CYP2C9 inhibition	-	0.8352	83.52%
CYP2C19 inhibition	-	0.8020	80.20%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	+	0.5458	54.58%
CYP2C8 inhibition	-	0.5801	58.01%
CYP inhibitory promiscuity	-	0.9220	92.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6426	64.26%
Eye corrosion	-	0.9504	95.04%
Eye irritation	-	0.7414	74.14%
Skin irritation	-	0.6463	64.63%
Skin corrosion	-	0.8965	89.65%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5249	52.49%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7731	77.31%
skin sensitisation	-	0.7881	78.81%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.8484	84.84%
Acute Oral Toxicity (c)	II	0.3785	37.85%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5784	57.84%
Thyroid receptor binding	+	0.5388	53.88%
Glucocorticoid receptor binding	+	0.6470	64.70%
Aromatase binding	-	0.6073	60.73%
PPAR gamma	+	0.5550	55.50%
Honey bee toxicity	-	0.7706	77.06%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	95.49%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.74%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.44%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.02%	98.95%

Plants that contains it

• Schistostephium crataegifolium

Cross-Links

• PubChem: 162994048
• LOTUS: LTS0136291
• wikiData: Q105378671