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[(2S,3S,4R)-6-[(2R,3S,4R,5R)-4-(dimethylamino)-5-hydroxy-6-[[(10Z,12E)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate

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 b35f4a3d-1286-4850-b12e-a0cd9b5f86c8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(2S,3S,4R)-6-[(2R,3S,4R,5R)-4-(dimethylamino)-5-hydroxy-6-[[(10Z,12E)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C=CC=CC(CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C
SMILES (Isomeric) CCCC(=O)O[C@H]1[C@@H](OC(C[C@@]1(C)O)O[C@@H]2[C@H](OC([C@@H]([C@H]2N(C)C)O)OC3C(CC(/C=C\C=C\C(CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C
InChI InChI=1S/C42H69NO15/c1-11-15-32(47)56-40-27(6)53-34(23-42(40,7)50)57-37-26(5)54-41(36(49)35(37)43(8)9)58-38-28(18-19-44)20-24(3)16-13-14-17-29(45)21-25(4)52-33(48)22-30(39(38)51-10)55-31(46)12-2/h13-14,16-17,19,24-30,34-41,45,49-50H,11-12,15,18,20-23H2,1-10H3/b16-13-,17-14+/t24?,25?,26-,27+,28?,29?,30?,34?,35-,36-,37-,38?,39?,40+,41?,42-/m1/s1
InChI Key SKJWNXQDSGAHBF-YAOAPHNTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H69NO15
Molecular Weight 828.00 g/mol
Exact Mass 827.46672049 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R)-6-[(2R,3S,4R,5R)-4-(dimethylamino)-5-hydroxy-6-[[(10Z,12E)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-10,12-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5644 56.44%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.5591 55.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9794 97.94%
P-glycoprotein inhibitior + 0.7685 76.85%
P-glycoprotein substrate + 0.8234 82.34%
CYP3A4 substrate + 0.6653 66.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.6907 69.07%
CYP2C9 inhibition - 0.8919 89.19%
CYP2C19 inhibition - 0.8607 86.07%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition - 0.8878 88.78%
CYP2C8 inhibition + 0.7072 70.72%
CYP inhibitory promiscuity - 0.9433 94.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5177 51.77%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.7724 77.24%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7310 73.10%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6139 61.39%
skin sensitisation - 0.8612 86.12%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5624 56.24%
Acute Oral Toxicity (c) III 0.8156 81.56%
Estrogen receptor binding + 0.6489 64.89%
Androgen receptor binding + 0.6543 65.43%
Thyroid receptor binding + 0.5142 51.42%
Glucocorticoid receptor binding + 0.6977 69.77%
Aromatase binding - 0.5232 52.32%
PPAR gamma + 0.7947 79.47%
Honey bee toxicity - 0.5637 56.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.3849 38.49%

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 98.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.30% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.97% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.96% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.79% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 90.97% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.14% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.81% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.94% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.54% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.31% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.61% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.02% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 83.85% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.35% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.32% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 82.02% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.11% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.10% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.03% 96.90%

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 139589206
LOTUS LTS0225744
wikiData Q105254873