(6-Hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) acetate

Details

• Internal ID: a1603964-bc64-425f-a508-7e552103f531
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) acetate
• InChI: InChI=1S/C17H20O5/c1-8-12-7-17(4)9(2)15(19)14(21-10(3)18)6-11(17)5-13(12)22-16(8)20/h5-6,9,14-15,19H,7H2,1-4H3
• InChI Key: KNICLZOLCPFMLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.7180	71.80%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6751	67.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8727	87.27%
OATP1B3 inhibitior	+	0.8809	88.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8047	80.47%
P-glycoprotein inhibitior	-	0.8485	84.85%
P-glycoprotein substrate	-	0.7667	76.67%
CYP3A4 substrate	+	0.6184	61.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.6643	66.43%
CYP2C9 inhibition	-	0.8123	81.23%
CYP2C19 inhibition	-	0.8768	87.68%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	+	0.5657	56.57%
CYP2C8 inhibition	-	0.7837	78.37%
CYP inhibitory promiscuity	-	0.5846	58.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4122	41.22%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9238	92.38%
Skin irritation	-	0.5214	52.14%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7085	70.85%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5665	56.65%
skin sensitisation	-	0.7327	73.27%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4503	45.03%
Acute Oral Toxicity (c)	III	0.5746	57.46%
Estrogen receptor binding	-	0.5210	52.10%
Androgen receptor binding	+	0.5304	53.04%
Thyroid receptor binding	-	0.6669	66.69%
Glucocorticoid receptor binding	+	0.6590	65.90%
Aromatase binding	-	0.6276	62.76%
PPAR gamma	+	0.6133	61.33%
Honey bee toxicity	-	0.7835	78.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7150	71.50%
Fish aquatic toxicity	+	0.9925	99.25%

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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.53%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.88%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.89%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	87.54%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	87.33%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.39%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.90%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.81%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85120419
• LOTUS: LTS0017857
• wikiData: Q104170440