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Unk-Ser(1)-N(Me)Tyr(a,b-dehydro)-DL-Leu-D-Phe-DL-xiThr-DL-Asn-Ser-(1)

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 7625801a-2aab-49a7-92e5-c0c0b4d240a4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (E)-N-[(3S,12R,18E,21S)-6-(2-amino-2-oxoethyl)-12-benzyl-9-(1-hydroxyethyl)-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide
SMILES (Canonical) CCCC=CC1=CC=CC=C1C=CC(=O)NC2COC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO
SMILES (Isomeric) CCC/C=C\C1=CC=CC=C1/C=C/C(=O)N[C@H]2COC(=O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)C(NC(=O)/C(=C\C3=CC=C(C=C3)O)/N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO
InChI InChI=1S/C53H66N8O13/c1-6-7-9-16-35-17-12-13-18-36(35)21-24-45(66)55-42-30-74-53(73)41(29-62)59-48(68)40(28-44(54)65)58-51(71)46(32(4)63)60-49(69)39(26-33-14-10-8-11-15-33)56-47(67)38(25-31(2)3)57-50(70)43(61(5)52(42)72)27-34-19-22-37(64)23-20-34/h8-24,27,31-32,38-42,46,62-64H,6-7,25-26,28-30H2,1-5H3,(H2,54,65)(H,55,66)(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)/b16-9-,24-21+,43-27+/t32?,38?,39-,40?,41+,42+,46?/m1/s1
InChI Key BMTGUUMBXAJVGK-BWVXVHTMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H66N8O13
Molecular Weight 1023.10 g/mol
Exact Mass 1022.47493419 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 0.72
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Unk-Ser(1)-N(Me)Tyr(a,b-dehydro)-DL-Leu-D-Phe-DL-xiThr-DL-Asn-Ser-(1)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6152 61.52%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4871 48.71%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8182 81.82%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9487 94.87%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.8746 87.46%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition + 0.8184 81.84%
CYP2C9 inhibition - 0.7907 79.07%
CYP2C19 inhibition - 0.7907 79.07%
CYP2D6 inhibition - 0.8857 88.57%
CYP1A2 inhibition - 0.8531 85.31%
CYP2C8 inhibition + 0.7776 77.76%
CYP inhibitory promiscuity - 0.9268 92.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5723 57.23%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6814 68.14%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8606 86.06%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5123 51.23%
Acute Oral Toxicity (c) III 0.6217 62.17%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.8218 82.18%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.6510 65.10%
Aromatase binding + 0.5520 55.20%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9099 90.99%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.98% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.27% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.49% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.24% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.12% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.59% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.53% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.65% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.91% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.17% 90.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.16% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.12% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 82.65% 95.93%
CHEMBL268 P43235 Cathepsin K 82.05% 96.85%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.89% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.77% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.22% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.12% 89.50%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.89% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.83% 99.23%

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 162820739
LOTUS LTS0102664
wikiData Q104938556