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2-(3-Amino-4,5-dihydroxyoxan-2-yl)oxy-1,13-dimethyl-21-oxa-15-azatetracyclo[16.2.1.05,20.08,19]henicosa-3,6,9,11-tetraen-16-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 1d2e98c1-732f-4c94-8820-d375ebd8aa84
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 2-(3-amino-4,5-dihydroxyoxan-2-yl)oxy-1,13-dimethyl-21-oxa-15-azatetracyclo[16.2.1.05,20.08,19]henicosa-3,6,9,11-tetraen-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36N2O6/c1-14-5-3-4-6-15-7-8-16-9-10-19(33-25-23(27)24(31)17(29)13-32-25)26(2)22(16)21(15)18(34-26)11-20(30)28-12-14/h3-10,14-19,21-25,29,31H,11-13,27H2,1-2H3,(H,28,30)
InChI Key PMOMCJMPRBACKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36N2O6
Molecular Weight 472.60 g/mol
Exact Mass 472.25733687 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.81
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3-Amino-4,5-dihydroxyoxan-2-yl)oxy-1,13-dimethyl-21-oxa-15-azatetracyclo[16.2.1.05,20.08,19]henicosa-3,6,9,11-tetraen-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6201 62.01%
Caco-2 - 0.7564 75.64%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5289 52.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8637 86.37%
OATP1B3 inhibitior + 0.9498 94.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5802 58.02%
P-glycoprotein inhibitior - 0.5177 51.77%
P-glycoprotein substrate + 0.6483 64.83%
CYP3A4 substrate + 0.6741 67.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8530 85.30%
CYP3A4 inhibition - 0.9812 98.12%
CYP2C9 inhibition - 0.9185 91.85%
CYP2C19 inhibition - 0.8918 89.18%
CYP2D6 inhibition - 0.9111 91.11%
CYP1A2 inhibition - 0.9349 93.49%
CYP2C8 inhibition + 0.5470 54.70%
CYP inhibitory promiscuity - 0.8754 87.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5262 52.62%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9801 98.01%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8321 83.21%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5354 53.54%
skin sensitisation - 0.8347 83.47%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5141 51.41%
Acute Oral Toxicity (c) III 0.6023 60.23%
Estrogen receptor binding + 0.7212 72.12%
Androgen receptor binding + 0.6001 60.01%
Thyroid receptor binding + 0.5387 53.87%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.6247 62.47%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6650 66.50%
Fish aquatic toxicity - 0.6334 63.34%

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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.63% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.45% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.69% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.06% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.05% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.29% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.68% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.78% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.77% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.81% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.67% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.25% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.24% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.14% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.68% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 81.95% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 81.31% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.29% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.20% 97.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.98% 96.00%

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 163079100
LOTUS LTS0250143
wikiData Q104195043