6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one

Details

• Internal ID: 249f178d-9b52-437c-b4e1-fabc03f15e32
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one
• InChI: InChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3
• InChI Key: LOBSTWNCPNNOKH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₄
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.5663	56.63%
Blood Brain Barrier	+	0.5819	58.19%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7933	79.33%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.8282	82.82%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8698	86.98%
P-glycoprotein inhibitior	-	0.6065	60.65%
P-glycoprotein substrate	-	0.7621	76.21%
CYP3A4 substrate	+	0.5541	55.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	-	0.5365	53.65%
CYP2C9 inhibition	-	0.5723	57.23%
CYP2C19 inhibition	-	0.5656	56.56%
CYP2D6 inhibition	-	0.6377	63.77%
CYP1A2 inhibition	+	0.7214	72.14%
CYP2C8 inhibition	-	0.7133	71.33%
CYP inhibitory promiscuity	-	0.5991	59.91%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6933	69.33%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.7363	73.63%
Skin irritation	-	0.7269	72.69%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5828	58.28%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5462	54.62%
skin sensitisation	-	0.7110	71.10%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5660	56.60%
Acute Oral Toxicity (c)	III	0.7180	71.80%
Estrogen receptor binding	+	0.8454	84.54%
Androgen receptor binding	+	0.5810	58.10%
Thyroid receptor binding	-	0.5285	52.85%
Glucocorticoid receptor binding	+	0.8438	84.38%
Aromatase binding	+	0.5911	59.11%
PPAR gamma	+	0.7366	73.66%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	95.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.05%	80.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.83%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	84.06%	81.29%
CHEMBL2039	P27338	Monoamine oxidase B	82.53%	92.51%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.10%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.01%	100.00%

Plants that contains it

• Monachosorum arakii

Cross-Links

• PubChem: 78385324
• LOTUS: LTS0013693
• wikiData: Q105154617