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N-[3-[14,17-bis[3-[acetyl(hydroxy)amino]propyl]-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-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 b35b707d-13ac-43ec-90de-a1c64ac27cfe
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[3-[14,17-bis[3-[acetyl(hydroxy)amino]propyl]-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
SMILES (Canonical) CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CC2=CC=CC=C2)CC(C)C
SMILES (Isomeric) CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CC2=CC=CC=C2)CC(C)C
InChI InChI=1S/C39H61N9O12/c1-23(2)21-32-38(56)45-33(22-28-13-8-7-9-14-28)39(57)43-31(17-12-20-48(60)27(6)51)37(55)42-30(16-11-19-47(59)26(5)50)36(54)41-29(15-10-18-46(58)25(4)49)35(53)40-24(3)34(52)44-32/h7-9,13-14,23-24,29-33,58-60H,10-12,15-22H2,1-6H3,(H,40,53)(H,41,54)(H,42,55)(H,43,57)(H,44,52)(H,45,56)
InChI Key OYHIMWDFLNYBRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H61N9O12
Molecular Weight 848.00 g/mol
Exact Mass 847.44396842 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.73
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-[14,17-bis[3-[acetyl(hydroxy)amino]propyl]-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5733 57.33%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6628 66.28%
OATP2B1 inhibitior + 0.5615 56.15%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8957 89.57%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate + 0.7453 74.53%
CYP3A4 substrate + 0.5975 59.75%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition - 0.6471 64.71%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.8053 80.53%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition - 0.7090 70.90%
CYP inhibitory promiscuity - 0.9916 99.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.5208 52.08%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6442 64.42%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6977 69.77%
Acute Oral Toxicity (c) III 0.6392 63.92%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.7163 71.63%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.5640 56.40%
Aromatase binding + 0.5703 57.03%
PPAR gamma + 0.7349 73.49%
Honey bee toxicity - 0.9079 90.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.4481 44.81%

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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.95% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.94% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.27% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.58% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 89.22% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 87.07% 83.82%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.85% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.57% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.06% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.50% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.37% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 85.12% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.67% 85.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.28% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.79% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.26% 94.45%

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 45782849
LOTUS LTS0134546
wikiData Q104194002