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(15Z,17Z,19Z,21Z,23Z)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

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 76ee74fe-2368-4a19-9768-c37ceff8aae9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (15Z,17Z,19Z,21Z,23Z)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H61NO14/c1-4-24(2)31-18-13-11-9-7-5-6-8-10-12-17-29(53-39-37(48)35(41)36(47)25(3)52-39)21-32-34(38(49)50)30(45)23-40(51,55-32)22-27(43)16-14-15-26(42)19-28(44)20-33(46)54-31/h5-13,17,24-25,27-32,34-37,39,43-45,47-48,51H,4,14-16,18-23,41H2,1-3H3,(H,49,50)/b6-5-,9-7-,10-8-,13-11-,17-12-/t24?,25-,27?,28?,29?,30?,31?,32?,34?,35+,36-,37+,39+,40?/m1/s1
InChI Key QHYNZYOPJOICJB-KKWKNEDVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H61NO14
Molecular Weight 779.90 g/mol
Exact Mass 779.40920562 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (15Z,17Z,19Z,21Z,23Z)-25-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-13-butan-2-yl-1,3,9,29-tetrahydroxy-7,11-dioxo-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-28-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8874 88.74%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.3939 39.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7858 78.58%
OATP1B3 inhibitior + 0.9077 90.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.6902 69.02%
P-glycoprotein substrate + 0.7474 74.74%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.6908 69.08%
CYP2C9 inhibition - 0.9201 92.01%
CYP2C19 inhibition - 0.8684 86.84%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8993 89.93%
CYP2C8 inhibition + 0.8527 85.27%
CYP inhibitory promiscuity - 0.9482 94.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.7243 72.43%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7902 79.02%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6606 66.06%
Acute Oral Toxicity (c) III 0.7095 70.95%
Estrogen receptor binding + 0.8369 83.69%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5167 51.67%
Glucocorticoid receptor binding + 0.6954 69.54%
Aromatase binding - 0.5792 57.92%
PPAR gamma + 0.7229 72.29%
Honey bee toxicity - 0.6935 69.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9193 91.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.35% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.41% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.25% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.37% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.54% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 89.99% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.06% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.63% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.45% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.99% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.84% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.18% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.81% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 82.43% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.49% 96.47%

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 23327189
LOTUS LTS0235993
wikiData Q105221209