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CID 102046348

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 6127eb1f-9ea2-4633-bd71-ee3c85749447
Taxonomy Organoheterocyclic compounds > Oxazinanes > Morpholines
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H82N6O8/c1-4-6-21-37-26-28-45(60-37)33-35-24-25-38-40(46(27-18-20-34(3)59-46)51-44(50-45)53(35)38)42(55)58-36(5-2)22-16-14-12-10-8-7-9-11-13-15-17-23-39-41(54)52(32-19-30-48)43(56)47(57,61-39)29-31-49/h6,21,34-40,43,56-57H,4-5,7-20,22-33,48-49H2,1-3H3,(H,50,51)/b21-6+/t34-,35+,36?,37+,38-,39-,40-,43-,45+,46-,47+/m0/s1
InChI Key FQFXDYSGIBBHLU-VYYANQROSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H82N6O8
Molecular Weight 859.20 g/mol
Exact Mass 858.61941360 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 102046348

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4701 47.01%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5338 53.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7753 77.53%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8402 84.02%
CYP3A4 substrate + 0.7382 73.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8284 82.84%
CYP3A4 inhibition - 0.7514 75.14%
CYP2C9 inhibition - 0.8253 82.53%
CYP2C19 inhibition - 0.8341 83.41%
CYP2D6 inhibition - 0.9059 90.59%
CYP1A2 inhibition - 0.8900 89.00%
CYP2C8 inhibition + 0.7625 76.25%
CYP inhibitory promiscuity - 0.9520 95.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5407 54.07%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7555 75.55%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5330 53.30%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8466 84.66%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5191 51.91%
Acute Oral Toxicity (c) III 0.5447 54.47%
Estrogen receptor binding + 0.7900 79.00%
Androgen receptor binding + 0.7406 74.06%
Thyroid receptor binding + 0.5518 55.18%
Glucocorticoid receptor binding + 0.6377 63.77%
Aromatase binding + 0.6558 65.58%
PPAR gamma + 0.6918 69.18%
Honey bee toxicity - 0.6688 66.88%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6224 62.24%
Fish aquatic toxicity + 0.8387 83.87%

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 98.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.92% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.96% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.92% 97.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL204 P00734 Thrombin 94.43% 96.01%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.58% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.82% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.16% 98.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.10% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.09% 91.11%
CHEMBL4581 P52732 Kinesin-like protein 1 88.53% 93.18%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.40% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.37% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.20% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 86.93% 92.50%
CHEMBL1914 P06276 Butyrylcholinesterase 86.35% 95.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.64% 92.32%
CHEMBL2514 O95665 Neurotensin receptor 2 85.30% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.26% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.81% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.51% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.44% 96.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.17% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 83.44% 89.92%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.79% 94.78%
CHEMBL238 Q01959 Dopamine transporter 82.24% 95.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.73% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.35% 99.23%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.27% 96.25%
CHEMBL1902 P62942 FK506-binding protein 1A 80.33% 97.05%

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 102046348
LOTUS LTS0123092
wikiData Q104999624