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(3R)-7-[(1S,3S)-3-ethoxy-7-methoxy-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c3f6f7ca-a59c-4ee7-894a-4a548531b0ae
Taxonomy Benzenoids > Tetralins
IUPAC Name (3R)-7-[(1S,3S)-3-ethoxy-7-methoxy-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H26O4/c1-4-27-21-11-18(22-16(21)6-5-7-20(22)26-3)14-8-9-15-12-23(2,25)13-19(24)17(15)10-14/h5-10,18,21,25H,4,11-13H2,1-3H3/t18-,21-,23+/m0/s1
InChI Key RSHNJIADZFGREQ-AVCGJXAMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26O4
Molecular Weight 366.40 g/mol
Exact Mass 366.18310931 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-7-[(1S,3S)-3-ethoxy-7-methoxy-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7790 77.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8109 81.09%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9905 99.05%
P-glycoprotein inhibitior + 0.5752 57.52%
P-glycoprotein substrate + 0.5587 55.87%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7864 78.64%
CYP3A4 inhibition - 0.7640 76.40%
CYP2C9 inhibition - 0.5705 57.05%
CYP2C19 inhibition - 0.5119 51.19%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.5350 53.50%
CYP2C8 inhibition + 0.6461 64.61%
CYP inhibitory promiscuity - 0.6680 66.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8613 86.13%
Carcinogenicity (trinary) Non-required 0.5935 59.35%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.8514 85.14%
Skin corrosion - 0.9764 97.64%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7687 76.87%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6571 65.71%
skin sensitisation - 0.8760 87.60%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6350 63.50%
Acute Oral Toxicity (c) III 0.5033 50.33%
Estrogen receptor binding + 0.8856 88.56%
Androgen receptor binding + 0.7270 72.70%
Thyroid receptor binding + 0.7222 72.22%
Glucocorticoid receptor binding + 0.8630 86.30%
Aromatase binding + 0.5865 58.65%
PPAR gamma + 0.7850 78.50%
Honey bee toxicity - 0.7778 77.78%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9904 99.04%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.90% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL240 Q12809 HERG 93.74% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.64% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.14% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.11% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.10% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.00% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.84% 92.94%
CHEMBL2535 P11166 Glucose transporter 86.74% 98.75%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 86.24% 94.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.60% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 84.87% 93.31%
CHEMBL1902 P62942 FK506-binding protein 1A 83.95% 97.05%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.07% 89.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.96% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.82% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.55% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.24% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.72% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.20% 96.21%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.96% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.87% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL2319 P06870 Kallikrein 1 80.27% 90.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 163163196
LOTUS LTS0259108
wikiData Q105244653