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CID 139589075

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 99f0f98f-a87e-4fc3-9fef-26cde53b2c5e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3R,5R,7S,9S,13R,17S,18R,19Z,21Z,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3R,4R,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5R)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H84N2O19/c1-34-16-14-12-10-8-6-4-5-7-9-11-13-15-17-46(77-57-54(72)52(60)53(71)36(3)76-57)31-49-51(56(73)74)48(69)33-58(75,79-49)32-45(67)28-43(65)26-41(63)24-40(62)25-42(64)27-44(66)30-50(70)78-55(34)35(2)18-23-39(61)29-47(68)37-19-21-38(59)22-20-37/h4-17,19-22,34-36,39-41,43-46,48-49,51-55,57,61-63,65-67,69,71-72,75H,18,23-33,59-60H2,1-3H3,(H,73,74)/b5-4+,8-6+,9-7+,12-10-,13-11+,16-14-,17-15+/t34-,35-,36-,39-,40+,41-,43-,44-,45-,46+,48+,49+,51-,52-,53+,54-,55-,57-,58-/m1/s1
InChI Key NVJUPMZQNWDHTL-AQALNCKRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H84N2O19
Molecular Weight 1113.30 g/mol
Exact Mass 1112.56682845 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 2.29
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139589075

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9249 92.49%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.4166 41.66%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.9101 91.01%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.7995 79.95%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.8064 80.64%
CYP2C9 inhibition - 0.9212 92.12%
CYP2C19 inhibition - 0.8723 87.23%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8668 86.68%
CYP2C8 inhibition + 0.8549 85.49%
CYP inhibitory promiscuity - 0.9525 95.25%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5499 54.99%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7487 74.87%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6908 69.08%
skin sensitisation - 0.8698 86.98%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7541 75.41%
Acute Oral Toxicity (c) III 0.6806 68.06%
Estrogen receptor binding + 0.8006 80.06%
Androgen receptor binding + 0.5666 56.66%
Thyroid receptor binding + 0.6457 64.57%
Glucocorticoid receptor binding + 0.7736 77.36%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.8068 80.68%
Honey bee toxicity - 0.6408 64.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5553 55.53%
Fish aquatic toxicity + 0.9609 96.09%

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 99.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.85% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.72% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.04% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.03% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.69% 93.56%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.40% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.21% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.13% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.13% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.66% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.20% 94.73%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 84.46% 92.67%
CHEMBL4208 P20618 Proteasome component C5 84.09% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.51% 97.36%
CHEMBL2996 Q05655 Protein kinase C delta 82.08% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.67% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.47% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.44% 89.34%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 81.35% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.38% 100.00%

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 139589075
LOTUS LTS0033037
wikiData Q105228139