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22-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide

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 818f3d74-5b5c-45c7-a530-00213ba62fc0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide
SMILES (Canonical) CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)N)OC4C(C(C(C(O4)C)O)N)O
SMILES (Isomeric) CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)N)OC4C(C(C(C(O4)C)O)N)O
InChI InChI=1S/C33H48N2O12/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(40)28(34)29(39)19(2)44-32)15-25-27(31(35)41)22(37)17-33(42,47-25)16-20(36)14-24-23(46-24)12-13-26(38)43-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42H,10,14-17,34H2,1-2H3,(H2,35,41)
InChI Key GKGPPFUKCRYAST-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48N2O12
Molecular Weight 664.70 g/mol
Exact Mass 664.32072497 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 22-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9159 91.59%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.4137 41.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior + 0.9474 94.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7454 74.54%
P-glycoprotein inhibitior + 0.6389 63.89%
P-glycoprotein substrate + 0.6663 66.63%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.8798 87.98%
CYP2C9 inhibition - 0.9012 90.12%
CYP2C19 inhibition - 0.8936 89.36%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.9218 92.18%
CYP2C8 inhibition + 0.7602 76.02%
CYP inhibitory promiscuity - 0.9519 95.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4931 49.31%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9480 94.80%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8318 83.18%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8160 81.60%
Acute Oral Toxicity (c) III 0.6927 69.27%
Estrogen receptor binding + 0.7820 78.20%
Androgen receptor binding - 0.4876 48.76%
Thyroid receptor binding + 0.5199 51.99%
Glucocorticoid receptor binding + 0.7165 71.65%
Aromatase binding - 0.4917 49.17%
PPAR gamma + 0.6639 66.39%
Honey bee toxicity - 0.6618 66.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.4401 44.01%

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 99.05% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.23% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.33% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.60% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.13% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.52% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.11% 95.89%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 88.86% 95.52%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.53% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL4208 P20618 Proteasome component C5 83.93% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.23% 93.56%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.88% 91.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.84% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.51% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.16% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 80.33% 96.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.13% 88.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.02% 85.14%

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 85062226
LOTUS LTS0000061
wikiData Q104167246