[3,4a,5-Trimethyl-4-(2-methylbut-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate

Details

• Internal ID: 89e532ae-6b22-4ad3-83d6-2deffa7dd611
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C25H30O6/c1-8-13(3)23(27)30-18-11-10-17-20(26)21-19(15(5)12-29-21)22(25(17,7)16(18)6)31-24(28)14(4)9-2/h8-10,12,16,18,22H,11H2,1-7H3
• InChI Key: MRGMMQWYCIJEHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₆
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20423867 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 6
• 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	+	0.9966	99.66%
Caco-2	+	0.6178	61.78%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.8805	88.05%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8970	89.70%
P-glycoprotein inhibitior	+	0.8422	84.22%
P-glycoprotein substrate	-	0.6584	65.84%
CYP3A4 substrate	+	0.6535	65.35%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.5574	55.74%
CYP2C9 inhibition	-	0.7678	76.78%
CYP2C19 inhibition	-	0.7033	70.33%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	+	0.6140	61.40%
CYP2C8 inhibition	-	0.6333	63.33%
CYP inhibitory promiscuity	+	0.6221	62.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4145	41.45%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.6558	65.58%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.9256	92.56%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.6767	67.67%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5213	52.13%
Acute Oral Toxicity (c)	III	0.5085	50.85%
Estrogen receptor binding	+	0.7887	78.87%
Androgen receptor binding	+	0.6402	64.02%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	+	0.7533	75.33%
Aromatase binding	-	0.5052	50.52%
PPAR gamma	+	0.7869	78.69%
Honey bee toxicity	-	0.7141	71.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9933	99.33%

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	98.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.48%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.70%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.77%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.98%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.76%	97.09%

Plants that contains it

• Euryops spathaceus

Cross-Links

• PubChem: 162885775
• LOTUS: LTS0154062
• wikiData: Q105170559