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(2S)-2-[[[(1S,4S,10R,13S,19S,22S,25R,29S,30S,33S,43S)-33-benzyl-2,11,21,24,31,34,41,45,47-nonahydroxy-30-[[1-hydroxy-2-[[1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propylidene]amino]ethylidene]amino]ethylidene]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic 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 aaefbf92-5e98-48e3-b2a9-0074fa74be59
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[[(1S,4S,10R,13S,19S,22S,25R,29S,30S,33S,43S)-33-benzyl-2,11,21,24,31,34,41,45,47-nonahydroxy-30-[[1-hydroxy-2-[[1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propylidene]amino]ethylidene]amino]ethylidene]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CC1C(C(=NC(C(=NC2CCCCN=C(CC(N=C(C3CCC(=O)OCC(C(=NC(CC(=O)O1)C(=NC(C(=N3)O)CC4=CNC5=CC=CC=C54)O)O)N=C(C6CCCN6C(=O)C(N=C2O)CC7=CC=C(C=C7)O)O)O)C(=NC(CC8=CC=C(C=C8)O)C(=O)O)O)O)O)CC9=CC=CC=C9)O)N=C(CN=C(CN=C(C(CC1=CC=C(C=C1)O)N=C(C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H](C(=N[C@H](C(=N[C@H]2CCCCN=C(C[C@H](N=C([C@@H]3CCC(=O)OC[C@@H](C(=N[C@H](CC(=O)O1)C(=N[C@H](C(=N3)O)CC4=CNC5=CC=CC=C54)O)O)N=C([C@H]6CCCN6C(=O)[C@@H](N=C2O)CC7=CC=C(C=C7)O)O)O)C(=N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)O)O)O)CC9=CC=CC=C9)O)N=C(CN=C(CN=C([C@@H](CC1=CC=C(C=C1)O)N=C(C)O)O)O)O
InChI InChI=1S/C84H98N16O24/c1-44-72(99-69(107)42-87-68(106)41-88-73(110)58(89-45(2)101)34-47-17-23-51(102)24-18-47)82(119)95-59(33-46-11-4-3-5-12-46)76(113)90-56-15-8-9-31-85-67(105)38-61(78(115)97-64(84(121)122)36-49-21-27-53(104)28-22-49)93-75(112)57-29-30-70(108)123-43-65(98-81(118)66-16-10-32-100(66)83(120)63(96-74(56)111)35-48-19-25-52(103)26-20-48)80(117)94-62(39-71(109)124-44)79(116)92-60(77(114)91-57)37-50-40-86-55-14-7-6-13-54(50)55/h3-7,11-14,17-28,40,44,56-66,72,86,102-104H,8-10,15-16,29-39,41-43H2,1-2H3,(H,85,105)(H,87,106)(H,88,110)(H,89,101)(H,90,113)(H,91,114)(H,92,116)(H,93,112)(H,94,117)(H,95,119)(H,96,111)(H,97,115)(H,98,118)(H,99,107)(H,121,122)/t44-,56-,57-,58+,59-,60-,61-,62+,63-,64-,65-,66+,72-/m0/s1
InChI Key WLHHUMSPNLZREI-JPJYDEAWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C84H98N16O24
Molecular Weight 1715.80 g/mol
Exact Mass 1714.69398806 g/mol
Topological Polar Surface Area (TPSA) 643.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 8.59
H-Bond Acceptor 23
H-Bond Donor 19
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[[(1S,4S,10R,13S,19S,22S,25R,29S,30S,33S,43S)-33-benzyl-2,11,21,24,31,34,41,45,47-nonahydroxy-30-[[1-hydroxy-2-[[1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-(4-hydroxyphenyl)propylidene]amino]ethylidene]amino]ethylidene]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetraconta-2,11,20,23,31,34,40,44,46-nonaen-43-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7949 79.49%
Caco-2 - 0.8563 85.63%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5007 50.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7859 78.59%
BSEP inhibitior + 0.9805 98.05%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8497 84.97%
CYP3A4 substrate + 0.7566 75.66%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8377 83.77%
CYP3A4 inhibition + 0.5674 56.74%
CYP2C9 inhibition - 0.8805 88.05%
CYP2C19 inhibition - 0.7936 79.36%
CYP2D6 inhibition - 0.8434 84.34%
CYP1A2 inhibition - 0.9259 92.59%
CYP2C8 inhibition + 0.8423 84.23%
CYP inhibitory promiscuity - 0.5521 55.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5923 59.23%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.8059 80.59%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis + 0.5072 50.72%
Human Ether-a-go-go-Related Gene inhibition + 0.7279 72.79%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7798 77.98%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding - 0.5406 54.06%
Androgen receptor binding + 0.7726 77.26%
Thyroid receptor binding + 0.8127 81.27%
Glucocorticoid receptor binding + 0.8317 83.17%
Aromatase binding + 0.7685 76.85%
PPAR gamma + 0.7947 79.47%
Honey bee toxicity - 0.6373 63.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8915 89.15%

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 99.93% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 99.81% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.81% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.59% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.58% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.24% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.93% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.86% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.33% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 92.59% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.13% 85.14%
CHEMBL2535 P11166 Glucose transporter 91.59% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.26% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.72% 96.25%
CHEMBL1902 P62942 FK506-binding protein 1A 87.40% 97.05%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.86% 91.81%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.82% 88.56%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.01% 95.48%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.61% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.40% 100.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.02% 82.50%

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 163191893
LOTUS LTS0224140
wikiData Q104203123