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3-[5-[4-[(3-Amino-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-hydroxy-29-(1-hydroxyethyl)-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxypropanoic acid

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 e2efecf3-3f95-45ab-a1fd-8b7fa0363df3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 3-[5-[4-[(3-amino-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-hydroxy-29-(1-hydroxyethyl)-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxypropanoic acid
SMILES (Canonical) CC1C(C(CC(O1)OC(C(C2C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=NC(=C(C=C5C6=NC(=CS6)C(=O)NC(C(=O)NC(=C(C)OC)C7=NC(=CS7)C(=O)N2)C(C)O)O)C8=NC(=CS8)C(=O)NC(=C)C(=O)N)CO)O)C(=O)O)(C)O)N(C)C
SMILES (Isomeric) CC1C(C(CC(O1)OC(C(C2C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=NC(=C(C=C5C6=NC(=CS6)C(=O)NC(C(=O)NC(=C(C)OC)C7=NC(=CS7)C(=O)N2)C(C)O)O)C8=NC(=CS8)C(=O)NC(=C)C(=O)N)CO)O)C(=O)O)(C)O)N(C)C
InChI InChI=1S/C50H55N13O16S5/c1-17(38(51)68)52-39(69)24-14-83-47(57-24)33-28(66)9-21-32(59-33)23-12-81-45(54-23)22(11-64)53-40(70)25-15-84-48(58-25)34(35(67)36(49(74)75)79-29-10-50(5,76)37(63(6)7)20(4)78-29)62-42(72)27-16-82-46(56-27)31(19(3)77-8)61-43(73)30(18(2)65)60-41(71)26-13-80-44(21)55-26/h9,12-16,18,20,22,29-30,34-37,64-67,76H,1,10-11H2,2-8H3,(H2,51,68)(H,52,69)(H,53,70)(H,60,71)(H,61,73)(H,62,72)(H,74,75)
InChI Key MVHBCLZSBYPNKG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H55N13O16S5
Molecular Weight 1254.40 g/mol
Exact Mass 1253.24932859 g/mol
Topological Polar Surface Area (TPSA) 577.00 Ų
XlogP -2.10
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 27
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5-[4-[(3-Amino-3-oxoprop-1-en-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-hydroxy-29-(1-hydroxyethyl)-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-hydroxypropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5095 50.95%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5605 56.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9526 95.26%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8535 85.35%
CYP3A4 substrate + 0.7458 74.58%
CYP2C9 substrate - 0.7937 79.37%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.7801 78.01%
CYP2C9 inhibition - 0.7599 75.99%
CYP2C19 inhibition - 0.7226 72.26%
CYP2D6 inhibition - 0.8743 87.43%
CYP1A2 inhibition - 0.8121 81.21%
CYP2C8 inhibition + 0.7816 78.16%
CYP inhibitory promiscuity - 0.8726 87.26%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5446 54.46%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7165 71.65%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8234 82.34%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7380 73.80%
Acute Oral Toxicity (c) III 0.5973 59.73%
Estrogen receptor binding + 0.6399 63.99%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.7319 73.19%
Glucocorticoid receptor binding + 0.7630 76.30%
Aromatase binding + 0.7427 74.27%
PPAR gamma + 0.8056 80.56%
Honey bee toxicity - 0.6293 62.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9293 92.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.13% 93.03%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.77% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.68% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.63% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.86% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.39% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 92.13% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.16% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.62% 94.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.99% 95.00%
CHEMBL3384 Q16512 Protein kinase N1 89.76% 80.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.30% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.03% 97.09%
CHEMBL4208 P20618 Proteasome component C5 88.32% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.29% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 87.65% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 87.36% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.23% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.60% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 86.58% 96.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.14% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.44% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.05% 92.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.70% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.59% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.49% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.35% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.65% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.40% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.38% 92.88%

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 162919126
LOTUS LTS0062371
wikiData Q104172093