[1-Hydroxy-6,6,9a-trimethyl-7-(2-methylbut-2-enoyloxy)-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-8-yl] 2-methylbut-2-enoate

Details

• Internal ID: 4f63f09a-0194-41ea-b56a-c4d71af93f48
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [1-hydroxy-6,6,9a-trimethyl-7-(2-methylbut-2-enoyloxy)-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-8-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C25H36O6/c1-8-14(3)21(26)30-17-12-25(7)18(11-10-16-13-29-23(28)19(16)25)24(5,6)20(17)31-22(27)15(4)9-2/h8-10,17-20,23,28H,11-13H2,1-7H3
• InChI Key: QIUKKMVHSSDMOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.5888	58.88%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8828	88.28%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.8837	88.37%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7364	73.64%
BSEP inhibitior	+	0.9682	96.82%
P-glycoprotein inhibitior	+	0.8338	83.38%
P-glycoprotein substrate	-	0.7317	73.17%
CYP3A4 substrate	+	0.6583	65.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.6752	67.52%
CYP2C9 inhibition	-	0.7220	72.20%
CYP2C19 inhibition	-	0.8465	84.65%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.7631	76.31%
CYP2C8 inhibition	-	0.6935	69.35%
CYP inhibitory promiscuity	-	0.7974	79.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9449	94.49%
Skin irritation	-	0.5697	56.97%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	+	0.5276	52.76%
Human Ether-a-go-go-Related Gene inhibition	-	0.3972	39.72%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8271	82.71%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5835	58.35%
Acute Oral Toxicity (c)	III	0.5843	58.43%
Estrogen receptor binding	+	0.8019	80.19%
Androgen receptor binding	+	0.5908	59.08%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	+	0.6885	68.85%
Aromatase binding	+	0.5625	56.25%
PPAR gamma	+	0.7220	72.20%
Honey bee toxicity	-	0.5628	56.28%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9975	99.75%

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	97.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.28%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.22%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%
CHEMBL2581	P07339	Cathepsin D	80.93%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.79%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%

Plants that contains it

• Persicaria glabra

Cross-Links

• PubChem: 78410205
• LOTUS: LTS0024223
• wikiData: Q105221801