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(3S,7S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

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 aebaf7bd-95a2-410b-95c4-b543a76ea380
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,7S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)N(C)C)OC
SMILES (Isomeric) CCC(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=CNC5=CC=CC=C54)N(C)C)OC
InChI InChI=1S/C33H41N5O5/c1-6-20(2)29-31(39)34-15-13-21-17-23(11-12-27(21)42-5)43-28-14-16-38(30(28)32(40)36-29)33(41)26(37(3)4)18-22-19-35-25-10-8-7-9-24(22)25/h7-13,15,17,19-20,26,28-30,35H,6,14,16,18H2,1-5H3,(H,34,39)(H,36,40)/b15-13-/t20?,26-,28-,29-,30-/m0/s1
InChI Key ZBSVQPVKCVFMBL-RLGFHCINSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H41N5O5
Molecular Weight 587.70 g/mol
Exact Mass 587.31076943 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,7S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9649 96.49%
Caco-2 - 0.7350 73.50%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6342 63.42%
OATP2B1 inhibitior - 0.5601 56.01%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.7695 76.95%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9786 97.86%
P-glycoprotein inhibitior + 0.9127 91.27%
P-glycoprotein substrate + 0.8085 80.85%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7514 75.14%
CYP3A4 inhibition + 0.7581 75.81%
CYP2C9 inhibition - 0.8032 80.32%
CYP2C19 inhibition - 0.7394 73.94%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.8322 83.22%
CYP2C8 inhibition + 0.6270 62.70%
CYP inhibitory promiscuity - 0.6672 66.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5865 58.65%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9639 96.39%
Skin irritation - 0.7941 79.41%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8004 80.04%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8724 87.24%
Acute Oral Toxicity (c) III 0.6772 67.72%
Estrogen receptor binding + 0.7886 78.86%
Androgen receptor binding + 0.6643 66.43%
Thyroid receptor binding + 0.6662 66.62%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.7442 74.42%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9673 96.73%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.35% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.45% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.46% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.33% 95.56%
CHEMBL3837 P07711 Cathepsin L 96.16% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.09% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.17% 97.09%
CHEMBL2535 P11166 Glucose transporter 91.12% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.06% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.61% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.40% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.08% 93.99%
CHEMBL4208 P20618 Proteasome component C5 89.24% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.97% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.38% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.65% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.18% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.01% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 85.39% 98.59%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.14% 97.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.38% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL261 P00915 Carbonic anhydrase I 83.49% 96.76%
CHEMBL204 P00734 Thrombin 83.00% 96.01%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.38% 90.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.89% 97.25%
CHEMBL1949 P62937 Cyclophilin A 80.76% 98.57%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.71% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.50% 93.03%

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.
Ziziphus nummularia

Cross-Links

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PubChem 132582301
LOTUS LTS0096465
wikiData Q105370833