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N-[7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide

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 6ab5ecb7-4ca5-4df3-bd4a-64879f8d3332
Taxonomy Benzenoids > Tetralins
IUPAC Name N-[7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H29NO6/c1-28(15-29)25-13-21(32-2)9-10-27(25)22-14-24-23(33-16-34-24)12-19(22)11-18(26(27)31)6-3-17-4-7-20(30)8-5-17/h4-5,7-10,12,14-15,18,21,25,30H,3,6,11,13,16H2,1-2H3
InChI Key UHEVSAVWQDYEQH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H29NO6
Molecular Weight 463.50 g/mol
Exact Mass 463.19948764 g/mol
Topological Polar Surface Area (TPSA) 85.30 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9519 95.19%
Caco-2 - 0.6846 68.46%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6739 67.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9957 99.57%
P-glycoprotein inhibitior + 0.9423 94.23%
P-glycoprotein substrate + 0.7010 70.10%
CYP3A4 substrate + 0.7043 70.43%
CYP2C9 substrate - 0.5868 58.68%
CYP2D6 substrate - 0.8176 81.76%
CYP3A4 inhibition + 0.8088 80.88%
CYP2C9 inhibition - 0.7267 72.67%
CYP2C19 inhibition - 0.6041 60.41%
CYP2D6 inhibition - 0.7824 78.24%
CYP1A2 inhibition - 0.7884 78.84%
CYP2C8 inhibition + 0.6266 62.66%
CYP inhibitory promiscuity + 0.5551 55.51%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4998 49.98%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9703 97.03%
Skin irritation - 0.7838 78.38%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.5408 54.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6863 68.63%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8626 86.26%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6605 66.05%
Acute Oral Toxicity (c) III 0.7221 72.21%
Estrogen receptor binding + 0.8616 86.16%
Androgen receptor binding + 0.8198 81.98%
Thyroid receptor binding + 0.6620 66.20%
Glucocorticoid receptor binding + 0.8615 86.15%
Aromatase binding - 0.5238 52.38%
PPAR gamma + 0.6717 67.17%
Honey bee toxicity - 0.6771 67.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9830 98.30%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.81% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.23% 94.45%
CHEMBL233 P35372 Mu opioid receptor 94.73% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.20% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.33% 95.89%
CHEMBL240 Q12809 HERG 90.85% 89.76%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.95% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.81% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.88% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.50% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 85.46% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.90% 90.71%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.97% 99.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.94% 94.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.76% 96.69%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.53% 94.80%
CHEMBL4208 P20618 Proteasome component C5 80.64% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.59% 82.38%

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.
Galanthus plicatus

Cross-Links

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PubChem 162884650
LOTUS LTS0247879
wikiData Q105272849