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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-1,3,4,9,29-pentahydroxy-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 68b4b158-8520-4731-aa73-24272b9b1422
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-1,3,4,9,29-pentahydroxy-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/C40H61NO15/c1-4-23(2)31-15-13-11-9-7-5-6-8-10-12-14-27(54-39-37(49)35(41)36(48)24(3)53-39)20-32-34(38(50)51)30(46)22-40(52,56-32)21-29(45)28(44)17-16-25(42)18-26(43)19-33(47)55-31/h5-14,23-24,26-32,34-37,39,43-46,48-49,52H,4,15-22,41H2,1-3H3,(H,50,51)/b6-5-,9-7-,10-8-,13-11-,14-12-/t23?,24-,26?,27?,28?,29?,30?,31?,32?,34?,35+,36-,37+,39+,40?/m1/s1
InChI Key ISJFQHRNXXQEGT-KEUCJMSPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H61NO15
Molecular Weight 795.90 g/mol
Exact Mass 795.40412024 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 15
H-Bond Donor 9
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-1,3,4,9,29-pentahydroxy-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 - 0.8775 87.75%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.3939 39.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7566 75.66%
OATP1B3 inhibitior + 0.9077 90.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9380 93.80%
P-glycoprotein inhibitior + 0.6882 68.82%
P-glycoprotein substrate + 0.7466 74.66%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8662 86.62%
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 + 0.8570 85.70%
CYP inhibitory promiscuity - 0.9482 94.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7243 72.43%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8164 81.64%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5276 52.76%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.5766 57.66%
Acute Oral Toxicity (c) III 0.7095 70.95%
Estrogen receptor binding + 0.8372 83.72%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5163 51.63%
Glucocorticoid receptor binding + 0.6977 69.77%
Aromatase binding - 0.5746 57.46%
PPAR gamma + 0.7349 73.49%
Honey bee toxicity - 0.6838 68.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.86% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.28% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.24% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.06% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.00% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.45% 97.25%
CHEMBL4208 P20618 Proteasome component C5 87.05% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.84% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.41% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.07% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 84.35% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.33% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.77% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 82.66% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.13% 97.36%

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 24893428
LOTUS LTS0120905
wikiData Q105119575