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2-[15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-27-butoxy-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(3,4,5-trihydroxyoxan-2-yl)oxy-1,4,7,10,13,16,19,22-octazacyclooctacos-3-yl]-2-hydroxyacetamide

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 3f8bc69d-72aa-41ab-b24d-e12f5657f8ca
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-27-butoxy-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(3,4,5-trihydroxyoxan-2-yl)oxy-1,4,7,10,13,16,19,22-octazacyclooctacos-3-yl]-2-hydroxyacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H78N12O20/c1-2-3-16-84-30-18-29(86-54-46(76)44(74)37(69)25-85-54)19-39(71)61-34(17-27-21-58-32-9-5-4-8-31(27)32)50(80)65-41(43(73)26-11-13-28(68)14-12-26)53(83)63-33(10-6-7-15-55)48(78)60-23-40(72)62-35(20-38(56)70)49(79)64-36(24-67)51(81)66-42(45(75)47(57)77)52(82)59-22-30/h4-5,8-9,11-14,21,29-30,33-37,41-46,54,58,67-69,73-76H,2-3,6-7,10,15-20,22-25,55H2,1H3,(H2,56,70)(H2,57,77)(H,59,82)(H,60,78)(H,61,71)(H,62,72)(H,63,83)(H,64,79)(H,65,80)(H,66,81)
InChI Key VBWAMIXPRJDILL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H78N12O20
Molecular Weight 1215.30 g/mol
Exact Mass 1214.54553292 g/mol
Topological Polar Surface Area (TPSA) 530.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -7.06
H-Bond Acceptor 21
H-Bond Donor 19
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-27-butoxy-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(3,4,5-trihydroxyoxan-2-yl)oxy-1,4,7,10,13,16,19,22-octazacyclooctacos-3-yl]-2-hydroxyacetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8763 87.63%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3298 32.98%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9249 92.49%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.8743 87.43%
CYP3A4 substrate + 0.7526 75.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8337 83.37%
CYP3A4 inhibition - 0.8092 80.92%
CYP2C9 inhibition - 0.8874 88.74%
CYP2C19 inhibition - 0.8381 83.81%
CYP2D6 inhibition - 0.8423 84.23%
CYP1A2 inhibition - 0.8337 83.37%
CYP2C8 inhibition + 0.8311 83.11%
CYP inhibitory promiscuity - 0.7240 72.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6236 62.36%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7760 77.60%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7041 70.41%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5062 50.62%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.7030 70.30%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding + 0.6224 62.24%
Glucocorticoid receptor binding + 0.6602 66.02%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.7098 70.98%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5552 55.52%
Fish aquatic toxicity + 0.7566 75.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.97% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.88% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.22% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.84% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.33% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.78% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.50% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.23% 97.64%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.01% 94.62%
CHEMBL2996 Q05655 Protein kinase C delta 93.99% 97.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.29% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.28% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.61% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.25% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.94% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.69% 88.56%
CHEMBL4581 P52732 Kinesin-like protein 1 91.10% 93.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.08% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.71% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.57% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 88.34% 98.59%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.15% 92.32%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 88.08% 94.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.61% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.44% 95.83%
CHEMBL2535 P11166 Glucose transporter 86.10% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.70% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.33% 94.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.33% 91.81%
CHEMBL4071 P08311 Cathepsin G 85.10% 94.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.06% 86.33%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.71% 96.11%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.26% 99.09%
CHEMBL3401 O75469 Pregnane X receptor 83.74% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.25% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.12% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 83.09% 98.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.79% 89.62%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.98% 83.10%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.43% 96.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.22% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.14% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.11% 95.00%

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 163006699
LOTUS LTS0121370
wikiData Q104199206