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(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-diethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-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 99e607b7-07e4-4523-b6b8-2576e8507880
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-diethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
SMILES (Canonical) CCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CCCC(=O)CC(C(C(=O)O1)CC)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
SMILES (Isomeric) CC[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](CCCC(=O)C[C@H]([C@@H](C(=O)O1)CC)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI InChI=1S/C38H59NO14/c1-4-25-16-11-9-7-6-8-10-12-17-26(52-37-34(45)32(39)33(44)22(3)50-37)19-30-31(35(46)47)29(43)21-38(49,53-30)20-24(41)15-13-14-23(40)18-28(42)27(5-2)36(48)51-25/h6-12,17,22,24-34,37,41-45,49H,4-5,13-16,18-21,39H2,1-3H3,(H,46,47)/b7-6+,10-8+,11-9+,17-12+/t22-,24+,25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,37+,38-/m1/s1
InChI Key DVGNXSHHQVZTNC-RVOPCNPGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H59NO14
Molecular Weight 753.90 g/mol
Exact Mass 753.39355556 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 1.31
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 (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-diethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-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 - 0.9115 91.15%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.4109 41.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7905 79.05%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8468 84.68%
P-glycoprotein inhibitior + 0.6625 66.25%
P-glycoprotein substrate + 0.7268 72.68%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.8339 83.39%
CYP2C9 inhibition - 0.9288 92.88%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.8925 89.25%
CYP2C8 inhibition + 0.8462 84.62%
CYP inhibitory promiscuity - 0.9591 95.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5638 56.38%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9260 92.60%
Skin irritation - 0.7404 74.04%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7988 79.88%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.8685 86.85%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6930 69.30%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.5441 54.41%
Thyroid receptor binding + 0.5181 51.81%
Glucocorticoid receptor binding + 0.6926 69.26%
Aromatase binding - 0.5090 50.90%
PPAR gamma + 0.7122 71.22%
Honey bee toxicity - 0.6713 67.13%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8418 84.18%

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 98.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.61% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.91% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.32% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.91% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.74% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.53% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.58% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.37% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.20% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.69% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.61% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.38% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.28% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.09% 95.93%

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 163185317
LOTUS LTS0194089
wikiData Q104990093