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N-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-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 d3c37bfb-9e2e-4dae-8b44-4ce9e002ea28
Taxonomy Benzenoids > Tetralins
IUPAC Name N-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-1'-yl]-N-methylformamide
SMILES (Canonical) CN(C=O)C1CC(CCC12C3=CC4=C(C=C3CC(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC
SMILES (Isomeric) CN(C=O)[C@H]1C[C@H](CC[C@]12C3=CC4=C(C=C3CC(C2=O)CCC5=CC=C(C=C5)O)OCO4)OC
InChI InChI=1S/C27H31NO6/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/h4-5,7-8,12,14-15,18,21,25,30H,3,6,9-11,13,16H2,1-2H3/t18?,21-,25-,27-/m0/s1
InChI Key MRTVSXLSOAHEQF-YKUMOEBVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31NO6
Molecular Weight 465.50 g/mol
Exact Mass 465.21513771 g/mol
Topological Polar Surface Area (TPSA) 85.30 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.39
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-[(1'S,5S,5'S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohexane]-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 + 0.9147 91.47%
Caco-2 - 0.6447 64.47%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6940 69.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.9145 91.45%
P-glycoprotein substrate + 0.6842 68.42%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate + 0.6081 60.81%
CYP2D6 substrate - 0.7978 79.78%
CYP3A4 inhibition + 0.8776 87.76%
CYP2C9 inhibition - 0.7501 75.01%
CYP2C19 inhibition - 0.5346 53.46%
CYP2D6 inhibition - 0.8082 80.82%
CYP1A2 inhibition - 0.7923 79.23%
CYP2C8 inhibition + 0.6042 60.42%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5797 57.97%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9734 97.34%
Skin irritation - 0.7994 79.94%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6208 62.08%
Human Ether-a-go-go-Related Gene inhibition - 0.4129 41.29%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7917 79.17%
Acute Oral Toxicity (c) III 0.6817 68.17%
Estrogen receptor binding + 0.8671 86.71%
Androgen receptor binding + 0.8333 83.33%
Thyroid receptor binding + 0.5825 58.25%
Glucocorticoid receptor binding + 0.8622 86.22%
Aromatase binding + 0.5859 58.59%
PPAR gamma + 0.6293 62.93%
Honey bee toxicity - 0.6994 69.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9797 97.97%

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 99.20% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL233 P35372 Mu opioid receptor 97.28% 97.93%
CHEMBL240 Q12809 HERG 96.66% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.60% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.86% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.10% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.82% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.80% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.63% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.53% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.43% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.62% 91.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.02% 93.40%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.94% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.87% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.90% 97.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.86% 90.71%
CHEMBL236 P41143 Delta opioid receptor 81.69% 99.35%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.86% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%

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
Melicope micrococca

Cross-Links

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PubChem 5321216
LOTUS LTS0186953
wikiData Q105170925