[4-Acetyloxy-3,7,9-trimethyl-6-(3-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl]methyl 2-methylbut-2-enoate

Details

• Internal ID: 39f91aa1-233b-4ca3-a350-542b07035c36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [4-acetyloxy-3,7,9-trimethyl-6-(3-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undec-9-enyl]methyl 2-methylbut-2-enoate
• InChI: InChI=1S/C27H36O7/c1-9-15(4)25(31)32-13-26(7)19(33-17(6)28)12-20(34-21(30)10-14(2)3)27(8)22-16(5)11-18(29)23(27)24(22)26/h9-11,19-20,22-24H,12-13H2,1-8H3
• InChI Key: BXYLONZTVXPBQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₇
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24610348 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7983	79.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8409	84.09%
OATP1B3 inhibitior	+	0.8979	89.79%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8526	85.26%
P-glycoprotein inhibitior	+	0.8623	86.23%
P-glycoprotein substrate	-	0.5590	55.90%
CYP3A4 substrate	+	0.6905	69.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.7192	71.92%
CYP2C9 inhibition	-	0.6729	67.29%
CYP2C19 inhibition	-	0.6581	65.81%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.7191	71.91%
CYP2C8 inhibition	+	0.5186	51.86%
CYP inhibitory promiscuity	-	0.6967	69.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8313	83.13%
Carcinogenicity (trinary)	Non-required	0.5083	50.83%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8924	89.24%
Skin irritation	-	0.6898	68.98%
Skin corrosion	-	0.9687	96.87%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8377	83.77%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6315	63.15%
skin sensitisation	-	0.6211	62.11%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5083	50.83%
Acute Oral Toxicity (c)	III	0.6470	64.70%
Estrogen receptor binding	+	0.8410	84.10%
Androgen receptor binding	+	0.6271	62.71%
Thyroid receptor binding	+	0.6687	66.87%
Glucocorticoid receptor binding	+	0.7798	77.98%
Aromatase binding	+	0.5786	57.86%
PPAR gamma	+	0.7632	76.32%
Honey bee toxicity	-	0.6009	60.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
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	96.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.85%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.70%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.26%	91.07%

Plants that contains it

• Stevia origanoides

Cross-Links

• PubChem: 162910240
• LOTUS: LTS0267358
• wikiData: Q104949005