(2,8-Dimethyl-10-oxo-5-propan-2-yl-4-tricyclo[5.3.0.02,6]dec-8-enyl) acetate

Details

• Internal ID: cc25e9f2-c6b0-4504-b884-386bfe32c046
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2,8-dimethyl-10-oxo-5-propan-2-yl-4-tricyclo[5.3.0.02,6]dec-8-enyl) acetate
• InChI: InChI=1S/C17H24O3/c1-8(2)13-12(20-10(4)18)7-17(5)15-11(19)6-9(3)14(15)16(13)17/h6,8,12-16H,7H2,1-5H3
• InChI Key: GGMFQNOZGRZQKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.99
• 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	+	0.9936	99.36%
Caco-2	+	0.5915	59.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9227	92.27%
P-glycoprotein inhibitior	-	0.7933	79.33%
P-glycoprotein substrate	-	0.6838	68.38%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.6946	69.46%
CYP2C9 inhibition	-	0.7727	77.27%
CYP2C19 inhibition	-	0.7629	76.29%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8156	81.56%
CYP2C8 inhibition	-	0.8880	88.80%
CYP inhibitory promiscuity	-	0.8529	85.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8360	83.60%
Carcinogenicity (trinary)	Warning	0.4560	45.60%
Eye corrosion	-	0.9549	95.49%
Eye irritation	-	0.8382	83.82%
Skin irritation	-	0.6119	61.19%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4795	47.95%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	+	0.6839	68.39%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4946	49.46%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.6603	66.03%
Androgen receptor binding	+	0.5955	59.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6263	62.63%
Aromatase binding	-	0.6837	68.37%
PPAR gamma	-	0.6381	63.81%
Honey bee toxicity	-	0.7640	76.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.64%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.91%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.62%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	81.71%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.57%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.43%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73810072
• LOTUS: LTS0155709
• wikiData: Q105008192