(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: 1c940254-14fd-4ee3-aba6-2dcf6904534b
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (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/C22H28O4/c1-13-15-6-10-22(24)20(3,4)9-7-19(26-14(2)23)21(22,5)17(15)12-18-16(13)8-11-25-18/h8,11-12,19,24H,6-7,9-10H2,1-5H3
• InChI Key: HXWQDWYRBCPQLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.19875937 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 4
• 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	+	0.9922	99.22%
Caco-2	+	0.7140	71.40%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7656	76.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.8439	84.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	-	0.5799	57.99%
P-glycoprotein inhibitior	-	0.5699	56.99%
P-glycoprotein substrate	-	0.7367	73.67%
CYP3A4 substrate	+	0.6858	68.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8251	82.51%
CYP3A4 inhibition	-	0.5941	59.41%
CYP2C9 inhibition	-	0.5545	55.45%
CYP2C19 inhibition	-	0.5678	56.78%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.5289	52.89%
CYP2C8 inhibition	+	0.4726	47.26%
CYP inhibitory promiscuity	-	0.9114	91.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.8903	89.03%
Skin irritation	-	0.6247	62.47%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8355	83.55%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.8895	88.95%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.9264	92.64%
Acute Oral Toxicity (c)	III	0.3369	33.69%
Estrogen receptor binding	+	0.8554	85.54%
Androgen receptor binding	+	0.6877	68.77%
Thyroid receptor binding	+	0.6775	67.75%
Glucocorticoid receptor binding	+	0.6587	65.87%
Aromatase binding	+	0.7516	75.16%
PPAR gamma	+	0.7646	76.46%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9970	99.70%

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	97.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.39%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.93%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.29%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	84.55%	91.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.25%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL5028	O14672	ADAM10	80.85%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73016188
• LOTUS: LTS0101218
• wikiData: Q105035177