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10-Hydroxy-7-methoxy-6',6',11,11-tetramethyl-3'-nitrospiro[1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,5'-11-oxa-1-azatetracyclo[7.4.0.03,7.010,12]tridecane]-2,9-dione

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 c094ff0e-4a36-468f-8a0a-d95441b4a58c
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
IUPAC Name 10-hydroxy-7-methoxy-6',6',11,11-tetramethyl-3'-nitrospiro[1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,5'-11-oxa-1-azatetracyclo[7.4.0.03,7.010,12]tridecane]-2,9-dione
SMILES (Canonical) CC1(C2CC3C4C(O4)CN3CC2(CC15C6=C7C(=C(C=C6)OC)C(=O)C(C(N7C5=O)(C)C)O)[N+](=O)[O-])C
SMILES (Isomeric) CC1(C2CC3C4C(O4)CN3CC2(CC15C6=C7C(=C(C=C6)OC)C(=O)C(C(N7C5=O)(C)C)O)[N+](=O)[O-])C
InChI InChI=1S/C26H31N3O7/c1-23(2)16-8-13-20-15(36-20)9-27(13)11-25(16,29(33)34)10-26(23)12-6-7-14(35-5)17-18(12)28(22(26)32)24(3,4)21(31)19(17)30/h6-7,13,15-16,20-21,31H,8-11H2,1-5H3
InChI Key UBDBRUHHZHYABF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N3O7
Molecular Weight 497.50 g/mol
Exact Mass 497.21620034 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-Hydroxy-7-methoxy-6',6',11,11-tetramethyl-3'-nitrospiro[1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,5'-11-oxa-1-azatetracyclo[7.4.0.03,7.010,12]tridecane]-2,9-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8753 87.53%
Caco-2 - 0.6512 65.12%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5110 51.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9020 90.20%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8171 81.71%
P-glycoprotein inhibitior - 0.4552 45.52%
P-glycoprotein substrate + 0.6388 63.88%
CYP3A4 substrate + 0.7224 72.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition - 0.6973 69.73%
CYP2C9 inhibition - 0.5927 59.27%
CYP2C19 inhibition - 0.5383 53.83%
CYP2D6 inhibition - 0.8435 84.35%
CYP1A2 inhibition - 0.7906 79.06%
CYP2C8 inhibition + 0.5918 59.18%
CYP inhibitory promiscuity - 0.7694 76.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.4584 45.84%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9569 95.69%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis + 0.6163 61.63%
Human Ether-a-go-go-Related Gene inhibition - 0.7144 71.44%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6155 61.55%
Acute Oral Toxicity (c) III 0.5896 58.96%
Estrogen receptor binding + 0.7248 72.48%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.5151 51.51%
Glucocorticoid receptor binding + 0.6858 68.58%
Aromatase binding + 0.7812 78.12%
PPAR gamma + 0.6090 60.90%
Honey bee toxicity - 0.7447 74.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9093 90.93%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.33% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.20% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.59% 82.69%
CHEMBL2581 P07339 Cathepsin D 89.77% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL1871 P10275 Androgen Receptor 86.77% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.67% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.53% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.41% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 84.15% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.88% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.81% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.84% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.36% 93.99%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163192457
LOTUS LTS0233326
wikiData Q105269234