Racemomycin E

Details

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Internal ID 912e0fe6-ba4e-467f-8b0d-b6c20d2ca65e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
SMILES (Canonical) C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)N)N)N)O
SMILES (Isomeric) C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)N)N)O
InChI InChI=1S/C43H82N16O12/c44-11-1-6-23(45)16-30(62)51-12-2-7-24(46)17-31(63)52-13-3-8-25(47)18-32(64)53-14-4-9-26(48)19-33(65)54-15-5-10-27(49)20-34(66)56-37-38(67)39(71-42(50)69)29(22-60)70-41(37)59-43-57-35-28(61)21-55-40(68)36(35)58-43/h23-29,35-39,41,60-61,67H,1-22,44-49H2,(H2,50,69)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,55,68)(H,56,66)(H2,57,58,59)/t23-,24-,25-,26-,27-,28+,29+,35+,36-,37+,38-,39-,41+/m0/s1
InChI Key SFBVRPSSMVXTDR-PTESPJIQSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C43H82N16O12
Molecular Weight 1015.20 g/mol
Exact Mass 1014.62981211 g/mol
Topological Polar Surface Area (TPSA) 489.00 Ų
XlogP -9.10
Atomic LogP (AlogP) -7.30
H-Bond Acceptor 21
H-Bond Donor 18
Rotatable Bonds 33

Synonyms

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3484-68-2
Streptothricin B
[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
A 53930C
4H-Imidazo(4,5-c)pyridin-4-one, 2-((4-O-(aminocarbonyl)-2-deoxy-2-((3,10,17,24,31,34-hexaamino-1,8,15,22,29-pentaoxo-7,14,21,28-tetraazatetratriacont-1-yl)amino)-beta-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-7-hydroxy-, (3aS-(2(3R*,10R*,17R*,24R*,31R*),3aalpha,7alpha,7abeta))-
CHEMBL4446887
4H-Imidazo(4,5-c)pyridin-4-one, 2-((2-(3-amino-6-(3-amino-6-(3-amino-6-(3-amino-6-(3,6-diaminohexanamido)hexanamido)hexanamido)hexanamido)hexanamido)-2-deoxy-beta-D-gulopyranosyl)amino)-3,3a,5,6,7,7a-hexahydro-7-hydroxy-, 6'-carbamate
4H-Imidazo(4,5-c)pyridin-4-one, 2-((4-O-(aminocarbonyl)-2-deoxy-2-(((3S,10S,17S,24S,31S)-3,10,17,24,31,34-hexaamino-1,8,15,22,29-pentaoxo-7,14,21,28-tetraazatetratriacont-1-yl)amino)-beta-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-7-hydroxy-, (3aS,7R,7aS)-

2D Structure

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2D Structure of Racemomycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5201 52.01%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.3860 38.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8659 86.59%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8953 89.53%
P-glycoprotein inhibitior + 0.7398 73.98%
P-glycoprotein substrate + 0.7706 77.06%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.9529 95.29%
CYP2C9 inhibition - 0.9108 91.08%
CYP2C19 inhibition - 0.8922 89.22%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8542 85.42%
CYP2C8 inhibition + 0.5947 59.47%
CYP inhibitory promiscuity - 0.9789 97.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6123 61.23%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7585 75.85%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4099 40.99%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6299 62.99%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6523 65.23%
Acute Oral Toxicity (c) III 0.5229 52.29%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding + 0.5408 54.08%
Glucocorticoid receptor binding + 0.6112 61.12%
Aromatase binding + 0.6858 68.58%
PPAR gamma + 0.6859 68.59%
Honey bee toxicity - 0.6957 69.57%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.7528 75.28%

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 99.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.24% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.77% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.84% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.18% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.92% 98.05%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.83% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.68% 99.17%
CHEMBL204 P00734 Thrombin 91.88% 96.01%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.15% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 89.96% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.76% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.54% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 88.68% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 88.41% 93.18%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.89% 85.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.58% 96.90%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.88% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.61% 94.33%
CHEMBL1628481 P35414 Apelin receptor 86.47% 97.89%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 86.46% 97.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.39% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.02% 82.86%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 84.65% 95.20%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.42% 92.32%
CHEMBL3401 O75469 Pregnane X receptor 83.47% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.42% 95.64%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.74% 95.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.43% 88.42%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.83% 96.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.75% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.62% 96.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.68% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.43% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.37% 91.38%
CHEMBL226 P30542 Adenosine A1 receptor 80.34% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%

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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Cross-Links

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PubChem 198907
LOTUS LTS0216627
wikiData Q105251655