(5-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate

Details

• Internal ID: 96a024fa-e541-4c31-a6b3-263c831cddab
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (5-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
• InChI: InChI=1S/C24H30O6/c1-13-16-8-10-28-19(16)12-18-17(13)11-21(30-15(3)26)24(27)22(4,5)9-7-20(23(18,24)6)29-14(2)25/h8,10,12,20-21,27H,7,9,11H2,1-6H3
• InChI Key: PNIWOPXSKRPGQY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₆
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.20423867 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9780	97.80%
Caco-2	+	0.7072	70.72%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8987	89.87%
OATP1B3 inhibitior	-	0.2771	27.71%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	+	0.7693	76.93%
P-glycoprotein inhibitior	+	0.7049	70.49%
P-glycoprotein substrate	-	0.6320	63.20%
CYP3A4 substrate	+	0.6951	69.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8251	82.51%
CYP3A4 inhibition	-	0.7585	75.85%
CYP2C9 inhibition	-	0.6047	60.47%
CYP2C19 inhibition	-	0.6580	65.80%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	+	0.6264	62.64%
CYP2C8 inhibition	+	0.5338	53.38%
CYP inhibitory promiscuity	-	0.9160	91.60%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5727	57.27%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9060	90.60%
Skin irritation	-	0.6800	68.00%
Skin corrosion	-	0.8865	88.65%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.8798	87.98%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.9229	92.29%
Acute Oral Toxicity (c)	III	0.4504	45.04%
Estrogen receptor binding	+	0.7936	79.36%
Androgen receptor binding	+	0.6689	66.89%
Thyroid receptor binding	+	0.6242	62.42%
Glucocorticoid receptor binding	+	0.7124	71.24%
Aromatase binding	+	0.6717	67.17%
PPAR gamma	+	0.6528	65.28%
Honey bee toxicity	-	0.8306	83.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5195	51.95%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.61%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.93%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.92%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.89%	98.95%
CHEMBL5028	O14672	ADAM10	81.47%	97.50%
CHEMBL2056	P21728	Dopamine D1 receptor	81.30%	91.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.15%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163014449
• LOTUS: LTS0159866
• wikiData: Q105211965