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(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-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 2d6a092f-f0f9-46dc-bddf-eb822254a50e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
SMILES (Canonical) CCCC1CC=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) CCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](CC2[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/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31?,32-,33+,34-,35+,38+,39-/m1/s1
InChI Key AWGBZRVEGDNLDZ-TXKXGYBFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H61NO14
Molecular Weight 767.90 g/mol
Exact Mass 767.40920562 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

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,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10-ethyl-1,3,9,27-tetrahydroxy-7,11-dioxo-13-propyl-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 - 0.9385 93.85%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.4137 41.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7881 78.81%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8847 88.47%
P-glycoprotein inhibitior + 0.6806 68.06%
P-glycoprotein substrate + 0.7605 76.05%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.7937 79.37%
CYP2C9 inhibition - 0.9136 91.36%
CYP2C19 inhibition - 0.8731 87.31%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.8401 84.01%
CYP inhibitory promiscuity - 0.9505 95.05%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5319 53.19%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.7451 74.51%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8259 82.59%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5547 55.47%
Acute Oral Toxicity (c) III 0.7558 75.58%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.5311 53.11%
Thyroid receptor binding + 0.5138 51.38%
Glucocorticoid receptor binding + 0.6874 68.74%
Aromatase binding - 0.5143 51.43%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8460 84.60%

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 98.51% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.37% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.69% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.40% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.19% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.69% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 90.15% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.97% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.75% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.04% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.01% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.75% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.87% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.81% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.29% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.28% 85.14%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.23% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 140835492
LOTUS LTS0116015
wikiData Q104920034