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Globomycin

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 6341962e-98a0-443e-82f5-9d8bef212df5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 12-butan-2-yl-19-hexyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C
SMILES (Isomeric) CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)CC)CC(C)C)C)C
InChI InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)
InChI Key VFGBXFZXJAWPOE-UHFFFAOYSA-N
Popularity 90 references in papers

Physical and Chemical Properties

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Molecular Formula C32H57N5O9
Molecular Weight 655.80 g/mol
Exact Mass 655.41562841 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 0.38
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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67076-74-8
12-butan-2-yl-19-hexyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Antibiotic SF 1902
Antibiotic SF 1902A1
SF-1902A1
BRN 5799627
CHEBI:5387
DTXSID10983012
Cyclo(L-alloisoleucyl-L-seryl-L-allothreonylglycyl-(2R,3R)-3-hydroxy-2-methylnonanoyl-N-methyl-L-leucyl)
Glycine, N-(N-(N-(N-(N-(3-hydroxy-2-methyl-1-oxononyl)-N-methyl-L-leucyl)-L-alloisoleucyl)-L-seryl)-L-allothreonyl)-, rho-lactone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Globomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7218 72.18%
Caco-2 - 0.8394 83.94%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.5561 55.61%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.8556 85.56%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4678 46.78%
P-glycoprotein inhibitior + 0.6849 68.49%
P-glycoprotein substrate + 0.8372 83.72%
CYP3A4 substrate + 0.6715 67.15%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.6337 63.37%
CYP2C9 inhibition - 0.9091 90.91%
CYP2C19 inhibition - 0.9058 90.58%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition - 0.9403 94.03%
CYP2C8 inhibition - 0.6278 62.78%
CYP inhibitory promiscuity - 0.9943 99.43%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5920 59.20%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7926 79.26%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7049 70.49%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5584 55.84%
Acute Oral Toxicity (c) III 0.6656 66.56%
Estrogen receptor binding + 0.7326 73.26%
Androgen receptor binding + 0.6479 64.79%
Thyroid receptor binding + 0.5170 51.70%
Glucocorticoid receptor binding + 0.6632 66.32%
Aromatase binding + 0.6832 68.32%
PPAR gamma + 0.6291 62.91%
Honey bee toxicity - 0.8341 83.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5392 53.92%
Fish aquatic toxicity - 0.6221 62.21%

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
CHEMBL2581 P07339 Cathepsin D 98.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.59% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.32% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 96.07% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 95.99% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.26% 97.29%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 95.02% 90.24%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.80% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 92.75% 98.59%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.16% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.29% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.98% 91.11%
CHEMBL1949 P62937 Cyclophilin A 89.66% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.34% 90.71%
CHEMBL321 P14780 Matrix metalloproteinase 9 88.90% 92.12%
CHEMBL332 P03956 Matrix metalloproteinase-1 88.26% 94.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.71% 90.93%
CHEMBL2443 P49862 Kallikrein 7 87.69% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.52% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.35% 92.88%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.54% 89.67%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.81% 88.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.65% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.65% 92.86%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.55% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.99% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.96% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.61% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.43% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.16% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.71% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.58% 94.75%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.97% 96.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.80% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.55% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.63% 97.64%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.37% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.15% 95.56%

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 115071
LOTUS LTS0260731
wikiData Q27106746