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[(2S)-1-[[(2S,5R,8R,11S,12S,15R,18S,21S)-2,8-bis[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate

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 13e24446-8a11-460c-a5a9-95c1c88c7d69
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(2S)-1-[[(2S,5R,8R,11S,12S,15R,18S,21S)-2,8-bis[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)C(C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O)C
SMILES (Isomeric) CC[C@@H](C)[C@@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@@H](C(=O)N[C@H]2CC[C@@H](N(C2=O)[C@H](C(=O)N([C@@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)[C@H](C)CC)O)CCCN=C(N)N)NC(=O)[C@H](COS(=O)(=O)O)OS(=O)(=O)O)C
InChI InChI=1S/C40H62ClN9O18S2/c1-7-19(3)30-39(59)67-21(5)31(48-35(55)28(68-70(63,64)65)18-66-69(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(37(25)57)32(20(4)8-2)38(58)49(6)26(34(54)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-52H,7-10,12,14-15,17-18H2,1-6H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)(H,63,64,65)/t19-,20-,21+,24-,25+,26-,28+,29+,30-,31+,32+/m1/s1
InChI Key SBCCONGDAHGETE-LOFUZQJMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62ClN9O18S2
Molecular Weight 1056.60 g/mol
Exact Mass 1055.3342762 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-[[(2S,5R,8R,11S,12S,15R,18S,21S)-2,8-bis[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6509 65.09%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5033 50.33%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8146 81.46%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7431 74.31%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8659 86.59%
CYP3A4 substrate + 0.7445 74.45%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition - 0.7786 77.86%
CYP2C9 inhibition - 0.6901 69.01%
CYP2C19 inhibition - 0.6446 64.46%
CYP2D6 inhibition - 0.8383 83.83%
CYP1A2 inhibition - 0.7013 70.13%
CYP2C8 inhibition + 0.7992 79.92%
CYP inhibitory promiscuity - 0.9034 90.34%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.5635 56.35%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4746 47.46%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6841 68.41%
Acute Oral Toxicity (c) III 0.5751 57.51%
Estrogen receptor binding + 0.8251 82.51%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.6300 63.00%
Glucocorticoid receptor binding + 0.6413 64.13%
Aromatase binding + 0.6489 64.89%
PPAR gamma + 0.7876 78.76%
Honey bee toxicity - 0.6773 67.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5248 52.48%
Fish aquatic toxicity + 0.9114 91.14%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.60% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.59% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 98.56% 95.93%
CHEMBL4072 P07858 Cathepsin B 98.35% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.05% 93.03%
CHEMBL3837 P07711 Cathepsin L 95.89% 96.61%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.85% 95.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.52% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.44% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 95.05% 98.59%
CHEMBL261 P00915 Carbonic anhydrase I 94.13% 96.76%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.13% 92.88%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.33% 96.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.30% 91.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.24% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.73% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 88.69% 83.82%
CHEMBL3384 Q16512 Protein kinase N1 88.31% 80.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.87% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.87% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.43% 98.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.43% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.32% 94.73%
CHEMBL1949 P62937 Cyclophilin A 86.15% 98.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.11% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.53% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.47% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.78% 99.15%
CHEMBL3729 P22748 Carbonic anhydrase IV 84.27% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.15% 97.25%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.01% 90.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.97% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.31% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.18% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.52% 93.56%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 82.36% 88.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.17% 92.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.11% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.07% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.40% 90.08%
CHEMBL4208 P20618 Proteasome component C5 80.98% 90.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.61% 92.32%
CHEMBL340 P08684 Cytochrome P450 3A4 80.21% 91.19%

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 162914517
LOTUS LTS0270183
wikiData Q105249310