[3,3,7,9-Tetramethyl-6-(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate

Details

• Internal ID: eb458ca6-3a60-462c-abf0-36c09ecb5084
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [3,3,7,9-tetramethyl-6-(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C2(C3C(CC(=O)C2C3C1(C)C)C)C)OC(=O)C(=CC)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1CC(C2(C3C(CC(=O)C2C3C1(C)C)C)C)OC(=O)C(=CC)C
• InChI: InChI=1S/C25H36O5/c1-9-13(3)22(27)29-17-12-18(30-23(28)14(4)10-2)25(8)19-15(5)11-16(26)20(25)21(19)24(17,6)7/h9-10,15,17-21H,11-12H2,1-8H3
• InChI Key: BUDAMNIUJPUZEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₅
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25627424 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6087	60.87%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6802	68.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9032	90.32%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8383	83.83%
P-glycoprotein inhibitior	+	0.8107	81.07%
P-glycoprotein substrate	-	0.7857	78.57%
CYP3A4 substrate	+	0.6041	60.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.5622	56.22%
CYP2C9 inhibition	-	0.7653	76.53%
CYP2C19 inhibition	-	0.7296	72.96%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.7762	77.62%
CYP2C8 inhibition	-	0.7278	72.78%
CYP inhibitory promiscuity	-	0.8110	81.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8383	83.83%
Carcinogenicity (trinary)	Non-required	0.4765	47.65%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8352	83.52%
Skin irritation	-	0.6242	62.42%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8144	81.44%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6959	69.59%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6126	61.26%
Estrogen receptor binding	+	0.8692	86.92%
Androgen receptor binding	+	0.6144	61.44%
Thyroid receptor binding	+	0.6245	62.45%
Glucocorticoid receptor binding	+	0.6810	68.10%
Aromatase binding	+	0.6223	62.23%
PPAR gamma	+	0.7510	75.10%
Honey bee toxicity	-	0.5739	57.39%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	97.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.40%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.09%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.56%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.33%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.69%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%

Plants that contains it

• Stevia potrerensis

Cross-Links

• PubChem: 163008761
• LOTUS: LTS0015290
• wikiData: Q104946032