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Antanapeptin A

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 b393829c-9be5-4856-a92a-53f59e91d15f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,16S,19S)-6-benzyl-16-butan-2-yl-7,12,17-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N1C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C)CCCC#C
SMILES (Isomeric) CCC(C)[C@H]1C(=O)OC(C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C)CCCC#C
InChI InChI=1S/C41H60N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27?,28?,30-,31-,32?,33-,34-,35-/m0/s1
InChI Key HEWGADDUUGVTPF-CVZHIFNESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H60N4O8
Molecular Weight 736.90 g/mol
Exact Mass 736.44111488 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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DTXSID101335150
CCG-257509

2D Structure

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2D Structure of Antanapeptin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5918 59.18%
Caco-2 - 0.8106 81.06%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4419 44.19%
OATP2B1 inhibitior + 0.5754 57.54%
OATP1B1 inhibitior + 0.8270 82.70%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9606 96.06%
P-glycoprotein inhibitior + 0.8126 81.26%
P-glycoprotein substrate + 0.8292 82.92%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate + 0.5779 57.79%
CYP2D6 substrate - 0.8156 81.56%
CYP3A4 inhibition - 0.8285 82.85%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.7544 75.44%
CYP2D6 inhibition - 0.9058 90.58%
CYP1A2 inhibition - 0.8322 83.22%
CYP2C8 inhibition + 0.6401 64.01%
CYP inhibitory promiscuity - 0.9259 92.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6365 63.65%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3991 39.91%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7069 70.69%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7769 77.69%
Acute Oral Toxicity (c) III 0.7388 73.88%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.6857 68.57%
Thyroid receptor binding + 0.5501 55.01%
Glucocorticoid receptor binding + 0.7451 74.51%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.7665 76.65%
Honey bee toxicity - 0.7882 78.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8748 87.48%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 96.62% 91.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.22% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.50% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.34% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 94.11% 90.17%
CHEMBL4072 P07858 Cathepsin B 93.45% 93.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.94% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.38% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.18% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.13% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL3837 P07711 Cathepsin L 89.21% 96.61%
CHEMBL1902 P62942 FK506-binding protein 1A 88.68% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.31% 93.00%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 87.73% 96.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.81% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.33% 90.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.29% 92.67%
CHEMBL228 P31645 Serotonin transporter 84.22% 95.51%
CHEMBL1949 P62937 Cyclophilin A 83.96% 98.57%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.72% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.10% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.63% 98.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.61% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.47% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.89% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.51% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 80.28% 91.49%

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 15546250
LOTUS LTS0212809
wikiData Q77494653