[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate

Details

• Internal ID: 82e326ca-f576-4ad7-86a8-6a37b79ec032
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate
• InChI: InChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)16(19)9-6-12(3)10-17(15)20-14(5)18/h10-11,15,17H,4,6-9H2,1-3,5H3/b12-10+/t15-,17+/m1/s1
• InChI Key: AVAKLDDZTZIJEJ-LQIMAGMGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9162	91.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8303	83.03%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.8868	88.68%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8748	87.48%
P-glycoprotein inhibitior	-	0.8185	81.85%
P-glycoprotein substrate	-	0.8689	86.89%
CYP3A4 substrate	+	0.5318	53.18%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.7222	72.22%
CYP2C9 inhibition	-	0.8189	81.89%
CYP2C19 inhibition	-	0.6458	64.58%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.6927	69.27%
CYP2C8 inhibition	-	0.9199	91.99%
CYP inhibitory promiscuity	-	0.9160	91.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8371	83.71%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9229	92.29%
Eye irritation	-	0.5283	52.83%
Skin irritation	-	0.5796	57.96%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4702	47.02%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.5415	54.15%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6719	67.19%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4930	49.30%
Acute Oral Toxicity (c)	III	0.6814	68.14%
Estrogen receptor binding	-	0.6059	60.59%
Androgen receptor binding	-	0.6412	64.12%
Thyroid receptor binding	-	0.5707	57.07%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7601	76.01%
PPAR gamma	-	0.6686	66.86%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.26%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	84.78%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.64%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.64%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163049866
• LOTUS: LTS0173404
• wikiData: Q104919262