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22-Chloro-14,24-bis[[5-(dimethylamino)-6-methyloxan-2-yl]oxy]-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-10-oxo-2-oxa-6,10lambda4-dithia-25,26-diazatetracyclo[18.2.2.14,7.18,11]hexacosa-7(26),11,18-triene-3,13-dione

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 5583f560-e9f0-47fc-8b22-fc1be0389e92
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 22-chloro-14,24-bis[[5-(dimethylamino)-6-methyloxan-2-yl]oxy]-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-10-oxo-2-oxa-6,10lambda4-dithia-25,26-diazatetracyclo[18.2.2.14,7.18,11]hexacosa-7(26),11,18-triene-3,13-dione
SMILES (Canonical) CC1C2C=C(CCC(C(C(=O)C=C3NC(C(S3=O)OC)(C4=NC(CS4)C(=O)OC(C1(C)Cl)CC2OC5CCC(C(O5)C)N(C)C)C)(C)OC6CCC(C(O6)C)N(C)C)O)C
SMILES (Isomeric) CC1C2C=C(CCC(C(C(=O)C=C3NC(C(S3=O)OC)(C4=NC(CS4)C(=O)OC(C1(C)Cl)CC2OC5CCC(C(O5)C)N(C)C)C)(C)OC6CCC(C(O6)C)N(C)C)O)C
InChI InChI=1S/C43H69ClN4O10S2/c1-23-13-16-32(49)43(7,58-37-18-15-30(48(10)11)26(4)55-37)33(50)21-35-46-42(6,40(53-12)60(35)52)39-45-28(22-59-39)38(51)57-34-20-31(27(19-23)24(2)41(34,5)44)56-36-17-14-29(47(8)9)25(3)54-36/h19,21,24-32,34,36-37,40,46,49H,13-18,20,22H2,1-12H3
InChI Key LCXAZCVSKYUTII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H69ClN4O10S2
Molecular Weight 901.60 g/mol
Exact Mass 900.4143645 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 22-Chloro-14,24-bis[[5-(dimethylamino)-6-methyloxan-2-yl]oxy]-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-10-oxo-2-oxa-6,10lambda4-dithia-25,26-diazatetracyclo[18.2.2.14,7.18,11]hexacosa-7(26),11,18-triene-3,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9129 91.29%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.6275 62.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9924 99.24%
P-glycoprotein inhibitior + 0.7802 78.02%
P-glycoprotein substrate + 0.8254 82.54%
CYP3A4 substrate + 0.7565 75.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8508 85.08%
CYP3A4 inhibition - 0.8031 80.31%
CYP2C9 inhibition - 0.6688 66.88%
CYP2C19 inhibition - 0.6099 60.99%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition - 0.6723 67.23%
CYP2C8 inhibition + 0.6940 69.40%
CYP inhibitory promiscuity - 0.8018 80.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.4959 49.59%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.7467 74.67%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4878 48.78%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8165 81.65%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6649 66.49%
Acute Oral Toxicity (c) III 0.5691 56.91%
Estrogen receptor binding + 0.7883 78.83%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding + 0.5551 55.51%
Glucocorticoid receptor binding + 0.7744 77.44%
Aromatase binding + 0.6150 61.50%
PPAR gamma + 0.7914 79.14%
Honey bee toxicity - 0.5904 59.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9804 98.04%

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 95.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.23% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.80% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 92.48% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.97% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.65% 95.64%
CHEMBL1871 P10275 Androgen Receptor 90.64% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.52% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.14% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.39% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.00% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.79% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.73% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.72% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.82% 97.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.78% 97.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.71% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.33% 93.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.98% 98.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.87% 91.03%
CHEMBL4530 P00488 Coagulation factor XIII 82.58% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.10% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.62% 96.90%
CHEMBL2581 P07339 Cathepsin D 81.59% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.45% 99.17%

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 139586369
LOTUS LTS0027998
wikiData Q77505090