[3,4a,5-Trimethyl-4-(2-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate

Details

• Internal ID: 1295b387-510b-4b85-b3ef-aba5f3025697
• 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-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C25H32O6/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/h8-9,12,16-18,22H,10-11H2,1-7H3
• InChI Key: PDCMCJVKIKOGJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₆
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21988874 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.27
• 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	+	0.9943	99.43%
Caco-2	+	0.5980	59.80%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7270	72.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8845	88.45%
OATP1B3 inhibitior	+	0.8805	88.05%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7873	78.73%
P-glycoprotein inhibitior	+	0.8504	85.04%
P-glycoprotein substrate	-	0.7401	74.01%
CYP3A4 substrate	+	0.6474	64.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8906	89.06%
CYP3A4 inhibition	-	0.5839	58.39%
CYP2C9 inhibition	-	0.7941	79.41%
CYP2C19 inhibition	-	0.6501	65.01%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	+	0.6668	66.68%
CYP2C8 inhibition	-	0.6889	68.89%
CYP inhibitory promiscuity	+	0.5073	50.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4747	47.47%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9167	91.67%
Skin irritation	-	0.6308	63.08%
Skin corrosion	-	0.8648	86.48%
Ames mutagenesis	-	0.6018	60.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.8977	89.77%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.7213	72.13%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4759	47.59%
Acute Oral Toxicity (c)	III	0.4555	45.55%
Estrogen receptor binding	+	0.8692	86.92%
Androgen receptor binding	+	0.6695	66.95%
Thyroid receptor binding	+	0.6129	61.29%
Glucocorticoid receptor binding	+	0.7755	77.55%
Aromatase binding	+	0.6133	61.33%
PPAR gamma	+	0.7692	76.92%
Honey bee toxicity	-	0.7651	76.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	98.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.77%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.74%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.76%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.88%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.46%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.30%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.17%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	80.22%	90.17%

Plants that contains it

• Hertia pallens

Cross-Links

• PubChem: 162977054
• LOTUS: LTS0242153
• wikiData: Q105206312