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2-[[[33-(3-carbamimidamidopropyl)-30-[[2-[[1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-2,11,21,24,31,34,41,42,45,47-decahydroxy-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 9f11946c-a88c-49a9-b953-ecd154acb779
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[[[33-(3-carbamimidamidopropyl)-30-[[2-[[1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-2,11,21,24,31,34,41,42,45,47-decahydroxy-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(C(C(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)O)CCCNC(=N)N)O)N=C(C(C)N=C(C(C(C)O)N=C(C)O)O)O
SMILES (Isomeric) CC1C(C(=NC(C(=NC2CCCCN=C(C(C(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)O)CCCNC(=N)N)O)N=C(C(C)N=C(C(C(C)O)N=C(C)O)O)O
InChI InChI=1S/C75H98N18O24/c1-35(81-69(109)57(36(2)94)82-38(4)95)61(101)91-58-37(3)117-56(99)32-50-66(106)86-49(31-41-33-80-45-12-6-5-11-44(41)45)65(105)84-48-24-25-55(98)116-34-53(67(107)87-50)90-68(108)54-15-10-28-93(54)73(113)51(29-39-16-20-42(96)21-17-39)88-63(103)46(83-62(102)47(85-70(58)110)14-9-27-79-75(76)77)13-7-8-26-78-72(112)60(100)59(92-64(48)104)71(111)89-52(74(114)115)30-40-18-22-43(97)23-19-40/h5-6,11-12,16-23,33,35-37,46-54,57-60,80,94,96-97,100H,7-10,13-15,24-32,34H2,1-4H3,(H,78,112)(H,81,109)(H,82,95)(H,83,102)(H,84,105)(H,85,110)(H,86,106)(H,87,107)(H,88,103)(H,89,111)(H,90,108)(H,91,101)(H,92,104)(H,114,115)(H4,76,77,79)
InChI Key GNOPPRRGDJSLDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H98N18O24
Molecular Weight 1635.70 g/mol
Exact Mass 1634.70013606 g/mol
Topological Polar Surface Area (TPSA) 692.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 24
H-Bond Donor 22
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[[33-(3-carbamimidamidopropyl)-30-[[2-[[1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-2,11,21,24,31,34,41,42,45,47-decahydroxy-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 + 0.5955 59.55%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.5108 51.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8026 80.26%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8656 86.56%
CYP3A4 substrate + 0.7603 76.03%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8201 82.01%
CYP3A4 inhibition - 0.5966 59.66%
CYP2C9 inhibition - 0.8942 89.42%
CYP2C19 inhibition - 0.8781 87.81%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8529 85.29%
CYP2C8 inhibition + 0.8554 85.54%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5498 54.98%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7783 77.83%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5528 55.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7235 72.35%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5106 51.06%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8115 81.15%
Acute Oral Toxicity (c) III 0.5642 56.42%
Estrogen receptor binding - 0.5205 52.05%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding + 0.8092 80.92%
Glucocorticoid receptor binding + 0.8429 84.29%
Aromatase binding + 0.7836 78.36%
PPAR gamma + 0.8209 82.09%
Honey bee toxicity - 0.6153 61.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6938 69.38%

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 99.95% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.38% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.25% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 97.64% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.21% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.97% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.89% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.20% 97.09%
CHEMBL2535 P11166 Glucose transporter 95.13% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.35% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 93.62% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.43% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.81% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.51% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.36% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 88.00% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.84% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.43% 97.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.41% 100.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 85.69% 88.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.40% 88.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.89% 82.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.53% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.45% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 84.25% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.06% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 82.06% 97.05%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.34% 91.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.34% 82.38%
CHEMBL3891 P07384 Calpain 1 80.03% 93.04%

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 163195969
LOTUS LTS0242527
wikiData Q104167323