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2-[(1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-5-[(2S)-butan-2-yl]-3,12,15,18,21,30,33,36,45,48,51,60,63,65,68-pentadecahydroxy-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-38-methoxycarbonyl-35-methyl-58-(2-methylpropyl)-6,24,57,74-tetraoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptaconta-3,12,15,18,21,30,33,36,44,47,50,59,62,64,67-pentadecaen-20-yl]ethanimidic 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 07c61bc4-9714-46b7-adcb-debce49d72b6
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[(1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-5-[(2S)-butan-2-yl]-3,12,15,18,21,30,33,36,45,48,51,60,63,65,68-pentadecahydroxy-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-38-methoxycarbonyl-35-methyl-58-(2-methylpropyl)-6,24,57,74-tetraoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptaconta-3,12,15,18,21,30,33,36,44,47,50,59,62,64,67-pentadecaen-20-yl]ethanimidic acid
SMILES (Canonical) CCC(C)C1C(=O)N2CCCC2C(=NCC(=NC(C(=NC(C(=NC(C(=O)N3CCCC3C(=NC(C(=NC(C(=NC(CSSCC4C(=O)N5CCCC5C(=NC(C(=NC(CC(=N1)O)C(=NCC(=NC(C(=O)N6CCCC6C(=NC(C(=NCC(=N4)O)O)CC7=CNC8=CC=CC=C87)O)CC(C)C)O)O)O)CO)O)C(=O)OC)O)C)O)CC9=CNC1=CC=CC=C19)O)C(C)O)O)CC(=N)O)O)CC1=CNC2=CC=CC=C21)O)O
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=NCC(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N3CCC[C@H]3C(=N[C@H](C(=N[C@H](C(=N[C@@H](CSSC[C@H]4C(=O)N5CCC[C@H]5C(=N[C@H](C(=N[C@@H](CC(=N1)O)C(=NCC(=N[C@H](C(=O)N6CCC[C@H]6C(=N[C@H](C(=NCC(=N4)O)O)CC7=CNC8=CC=CC=C87)O)CC(C)C)O)O)O)CO)O)C(=O)OC)O)C)O)CC9=CNC1=CC=CC=C19)O)[C@@H](C)O)O)CC(=N)O)O)CC1=CNC2=CC=CC=C21)O)O
InChI InChI=1S/C96H127N23O24S2/c1-8-49(4)79-94(140)118-31-15-25-70(118)88(134)103-44-76(124)105-62(35-53-40-99-59-23-13-10-20-56(53)59)85(131)108-64(37-74(97)122)86(132)115-80(51(6)121)95(141)119-32-18-28-73(119)90(136)111-63(36-54-41-100-60-24-14-11-21-57(54)60)84(130)104-50(5)81(127)113-69(96(142)143-7)47-145-144-46-68-93(139)117-30-17-27-72(117)91(137)112-67(45-120)87(133)109-65(38-75(123)114-79)83(129)102-42-77(125)106-66(33-48(2)3)92(138)116-29-16-26-71(116)89(135)110-61(82(128)101-43-78(126)107-68)34-52-39-98-58-22-12-9-19-55(52)58/h9-14,19-24,39-41,48-51,61-73,79-80,98-100,120-121H,8,15-18,25-38,42-47H2,1-7H3,(H2,97,122)(H,101,128)(H,102,129)(H,103,134)(H,104,130)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,133)(H,110,135)(H,111,136)(H,112,137)(H,113,127)(H,114,123)(H,115,132)/t49-,50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-,80-/m0/s1
InChI Key DIYKCNUJDOKJCM-FZVOVPNHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C96H127N23O24S2
Molecular Weight 2051.30 g/mol
Exact Mass 2050.8899292 g/mol
Topological Polar Surface Area (TPSA) 779.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 9.28
H-Bond Acceptor 26
H-Bond Donor 22
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-5-[(2S)-butan-2-yl]-3,12,15,18,21,30,33,36,45,48,51,60,63,65,68-pentadecahydroxy-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-38-methoxycarbonyl-35-methyl-58-(2-methylpropyl)-6,24,57,74-tetraoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptaconta-3,12,15,18,21,30,33,36,44,47,50,59,62,64,67-pentadecaen-20-yl]ethanimidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8588 85.88%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5224 52.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9045 90.45%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9747 97.47%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8508 85.08%
CYP3A4 substrate + 0.7515 75.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8255 82.55%
CYP3A4 inhibition - 0.6422 64.22%
CYP2C9 inhibition - 0.6662 66.62%
CYP2C19 inhibition - 0.6607 66.07%
CYP2D6 inhibition - 0.8399 83.99%
CYP1A2 inhibition - 0.7901 79.01%
CYP2C8 inhibition + 0.8109 81.09%
CYP inhibitory promiscuity - 0.5780 57.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6092 60.92%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7291 72.91%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5089 50.89%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6497 64.97%
Acute Oral Toxicity (c) III 0.5562 55.62%
Estrogen receptor binding - 0.6277 62.77%
Androgen receptor binding + 0.7754 77.54%
Thyroid receptor binding + 0.8309 83.09%
Glucocorticoid receptor binding + 0.8648 86.48%
Aromatase binding + 0.8246 82.46%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9334 93.34%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.89% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.61% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.54% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.52% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.49% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.40% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL2535 P11166 Glucose transporter 90.99% 98.75%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.85% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.60% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.79% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.78% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.73% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.48% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.99% 95.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.56% 91.81%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.42% 92.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.16% 92.62%
CHEMBL5028 O14672 ADAM10 81.77% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.11% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.38% 99.15%

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 162818756
LOTUS LTS0268936
wikiData Q104981816