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(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]-20-(2-hydroxy-2-iminoethyl)-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-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-pentadecaene-38-carboxylic 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 6468f51b-46ac-4bd5-9480-17ba8f5d1e5e
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (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]-20-(2-hydroxy-2-iminoethyl)-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-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-pentadecaene-38-carboxylic 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)O)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)O)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/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-75(123)104-61(34-52-39-98-58-22-12-9-19-55(52)58)84(130)107-63(36-73(96)121)85(131)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)83(129)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(37-74(122)113-78)82(128)101-41-76(124)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)100-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,127)(H,101,128)(H,102,133)(H,103,129)(H,104,123)(H,105,124)(H,106,125)(H,107,130)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,122)(H,114,131)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1
InChI Key VXOKYTDMQDFAQT-VJFZWUEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C95H125N23O24S2
Molecular Weight 2037.30 g/mol
Exact Mass 2036.8742791 g/mol
Topological Polar Surface Area (TPSA) 790.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 9.19
H-Bond Acceptor 25
H-Bond Donor 23
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (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]-20-(2-hydroxy-2-iminoethyl)-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-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-pentadecaene-38-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9125 91.25%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5243 52.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8412 84.12%
CYP3A4 substrate + 0.7462 74.62%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8332 83.32%
CYP3A4 inhibition - 0.7576 75.76%
CYP2C9 inhibition - 0.7443 74.43%
CYP2C19 inhibition - 0.7071 70.71%
CYP2D6 inhibition - 0.8507 85.07%
CYP1A2 inhibition - 0.8095 80.95%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.6566 65.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7249 72.49%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5214 52.14%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7640 76.40%
Acute Oral Toxicity (c) III 0.5399 53.99%
Estrogen receptor binding - 0.6277 62.77%
Androgen receptor binding + 0.7750 77.50%
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 - 0.6918 69.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9495 94.95%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.08% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.62% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 95.98% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.76% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.74% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.69% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.39% 96.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.80% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.77% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.86% 92.12%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.08% 95.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.48% 90.71%
CHEMBL2535 P11166 Glucose transporter 85.24% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.18% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.06% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 84.77% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.87% 95.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.59% 91.81%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.50% 96.25%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.87% 96.37%
CHEMBL1902 P62942 FK506-binding protein 1A 81.33% 97.05%
CHEMBL4208 P20618 Proteasome component C5 81.25% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.35% 96.90%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.27% 99.18%

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 163057062
LOTUS LTS0019446
wikiData Q105298639