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[6-[6-[[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate

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 71c635e8-b020-4f81-938f-c518ab089cec
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [6-[6-[[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
SMILES (Canonical) CCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)OC(=O)C)C)O)C)CC=O)C)C
SMILES (Isomeric) CCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C\C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC(=O)C)C)O)C)CC=O)C)C
InChI InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12-,16-14-/t22-,23-,24?,25?,27+,28+,29-,32?,33?,34?,35?,36+,37+,38?,39?,40?/m1/s1
InChI Key ABTSKZKCMFRYNP-TXZMDZOJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H65NO15
Molecular Weight 799.90 g/mol
Exact Mass 799.43542037 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7401 74.01%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.4636 46.36%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.8523 85.23%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9610 96.10%
P-glycoprotein inhibitior + 0.7761 77.61%
P-glycoprotein substrate + 0.8212 82.12%
CYP3A4 substrate + 0.5700 57.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.8495 84.95%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.6839 68.39%
CYP inhibitory promiscuity - 0.9400 94.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5032 50.32%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.7937 79.37%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7145 71.45%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.8745 87.45%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4639 46.39%
Acute Oral Toxicity (c) IV 0.6260 62.60%
Estrogen receptor binding + 0.5934 59.34%
Androgen receptor binding + 0.6544 65.44%
Thyroid receptor binding - 0.4900 49.00%
Glucocorticoid receptor binding - 0.5499 54.99%
Aromatase binding - 0.5627 56.27%
PPAR gamma + 0.7725 77.25%
Honey bee toxicity - 0.5454 54.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.7208 72.08%

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 98.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.43% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.17% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.33% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.55% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.40% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.85% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.88% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.98% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.42% 97.28%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 86.29% 91.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.65% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.30% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.05% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.89% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.68% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.86% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.29% 85.14%

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 139584112
LOTUS LTS0006034
wikiData Q77279807