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(2S,3S)-N-[(2S)-1-[(3S,7S,10R,13E)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide

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 abbefede-adb8-41aa-bb70-ec5887456f00
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13E)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)N(C)C)OC
SMILES (Isomeric) CC[C@H](C)[C@@H]1C(=O)N/C=C/C2=C(C=CC(=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)CC)N(C)C)OC
InChI InChI=1S/C37H51N5O6/c1-8-23(3)31-34(43)38-19-17-26-22-27(15-16-29(26)47-7)48-30-18-20-42(33(30)36(45)40-31)37(46)28(21-25-13-11-10-12-14-25)39-35(44)32(41(5)6)24(4)9-2/h10-17,19,22-24,28,30-33H,8-9,18,20-21H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)/b19-17+/t23-,24-,28-,30-,31+,32-,33-/m0/s1
InChI Key IQWOZPMCQYCQOS-XRXALFCLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H51N5O6
Molecular Weight 661.80 g/mol
Exact Mass 661.38393436 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S)-N-[(2S)-1-[(3S,7S,10R,13E)-10-[(2S)-butan-2-yl]-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9435 94.35%
Caco-2 - 0.8063 80.63%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6437 64.37%
OATP2B1 inhibitior + 0.8587 85.87%
OATP1B1 inhibitior + 0.8431 84.31%
OATP1B3 inhibitior + 0.9037 90.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9916 99.16%
P-glycoprotein inhibitior + 0.8714 87.14%
P-glycoprotein substrate + 0.8513 85.13%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.7619 76.19%
CYP2C9 inhibition - 0.8059 80.59%
CYP2C19 inhibition - 0.7656 76.56%
CYP2D6 inhibition - 0.8583 85.83%
CYP1A2 inhibition - 0.8408 84.08%
CYP2C8 inhibition + 0.5861 58.61%
CYP inhibitory promiscuity - 0.8135 81.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5631 56.31%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7947 79.47%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6674 66.74%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8887 88.87%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7192 71.92%
Acute Oral Toxicity (c) III 0.6468 64.68%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.6906 69.06%
Thyroid receptor binding + 0.6004 60.04%
Glucocorticoid receptor binding + 0.7763 77.63%
Aromatase binding + 0.5385 53.85%
PPAR gamma + 0.7752 77.52%
Honey bee toxicity - 0.7491 74.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5426 54.26%
Fish aquatic toxicity + 0.9536 95.36%

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
CHEMBL3837 P07711 Cathepsin L 99.70% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.57% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.73% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.72% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.53% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.00% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 92.82% 90.20%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.08% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.99% 93.00%
CHEMBL4208 P20618 Proteasome component C5 88.88% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.14% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.68% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.40% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.22% 96.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.82% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.63% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.13% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.74% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 83.59% 91.19%
CHEMBL2535 P11166 Glucose transporter 82.06% 98.75%
CHEMBL209 P07477 Trypsin I 81.72% 90.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.30% 94.66%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.21% 91.11%

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.
Paliurus ramosissimus

Cross-Links

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PubChem 162953671
LOTUS LTS0268299
wikiData Q105118658