(10-Methyl-4-methylidene-7-propan-2-yl-3-tricyclo[4.4.0.01,5]decanyl) acetate

Details

• Internal ID: beaa851c-e4f7-47b1-b100-a56768490616
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (10-methyl-4-methylidene-7-propan-2-yl-3-tricyclo[4.4.0.01,5]decanyl) acetate
• SMILES (Canonical): CC1CCC(C2C13C2C(=C)C(C3)OC(=O)C)C(C)C
• SMILES (Isomeric): CC1CCC(C2C13C2C(=C)C(C3)OC(=O)C)C(C)C
• InChI: InChI=1S/C17H26O2/c1-9(2)13-7-6-10(3)17-8-14(19-12(5)18)11(4)15(17)16(13)17/h9-10,13-16H,4,6-8H2,1-3,5H3
• InChI Key: BSGDRMJQSPMYLV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 2
• 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	+	0.9968	99.68%
Caco-2	+	0.6876	68.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6346	63.46%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.8068	80.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8343	83.43%
P-glycoprotein inhibitior	-	0.7771	77.71%
P-glycoprotein substrate	-	0.6564	65.64%
CYP3A4 substrate	+	0.5662	56.62%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.7449	74.49%
CYP2C9 inhibition	-	0.8036	80.36%
CYP2C19 inhibition	+	0.7164	71.64%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.7316	73.16%
CYP2C8 inhibition	-	0.8511	85.11%
CYP inhibitory promiscuity	-	0.8001	80.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5183	51.83%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.6940	69.40%
Skin irritation	+	0.5179	51.79%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6397	63.97%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6036	60.36%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6508	65.08%
Acute Oral Toxicity (c)	III	0.7375	73.75%
Estrogen receptor binding	-	0.5670	56.70%
Androgen receptor binding	+	0.6387	63.87%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	+	0.5750	57.50%
Aromatase binding	-	0.7629	76.29%
PPAR gamma	-	0.5306	53.06%
Honey bee toxicity	-	0.7933	79.33%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6005	60.05%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.65%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.00%	91.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.39%	94.80%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.44%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.09%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.00%	94.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.87%	94.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14263444
• LOTUS: LTS0028893
• wikiData: Q104945238