[3-Hydroxy-2,6,6,9-tetramethyl-5-(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate

Details

• Internal ID: f13a492f-e568-4637-a7b3-92e69a41ea13
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [3-hydroxy-2,6,6,9-tetramethyl-5-(2-methylbut-2-enoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] 2-methylbutanoate
• InChI: InChI=1S/C25H38O6/c1-9-12(3)22(28)30-19-20(27)25(8)16-14(5)11-15(26)17(25)18(16)24(6,7)21(19)31-23(29)13(4)10-2/h10,12,14,16-21,27H,9,11H2,1-8H3
• InChI Key: CQZOYFMPGUUHHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.26683893 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	-	0.5703	57.03%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6832	68.32%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	+	0.9181	91.81%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6694	66.94%
P-glycoprotein inhibitior	+	0.6516	65.16%
P-glycoprotein substrate	-	0.5971	59.71%
CYP3A4 substrate	+	0.6107	61.07%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.6642	66.42%
CYP2C9 inhibition	-	0.7329	73.29%
CYP2C19 inhibition	-	0.7715	77.15%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.8825	88.25%
CYP2C8 inhibition	-	0.7029	70.29%
CYP inhibitory promiscuity	-	0.8110	81.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8886	88.86%
Carcinogenicity (trinary)	Non-required	0.4796	47.96%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8798	87.98%
Skin irritation	-	0.6712	67.12%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.5918	59.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.5652	56.52%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7084	70.84%
skin sensitisation	+	0.4806	48.06%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5911	59.11%
Acute Oral Toxicity (c)	III	0.6225	62.25%
Estrogen receptor binding	+	0.8039	80.39%
Androgen receptor binding	+	0.6385	63.85%
Thyroid receptor binding	+	0.5951	59.51%
Glucocorticoid receptor binding	+	0.6580	65.80%
Aromatase binding	+	0.6562	65.62%
PPAR gamma	+	0.5651	56.51%
Honey bee toxicity	-	0.6661	66.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9885	98.85%

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	98.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.07%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.82%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.56%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	89.24%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.05%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.78%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	84.02%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	83.84%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.54%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.36%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.25%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.00%	92.50%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.77%	80.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.66%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.31%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.20%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.09%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%

Plants that contains it

• Stevia connata

Cross-Links

• PubChem: 73817320
• LOTUS: LTS0178698
• wikiData: Q104968387