NPs Basic Information
|
Name |
penicopeptide A
|
| Molecular Formula | C34H32N4O4 | |
| IUPAC Name* |
4,15-dibenzyl-5,16-dimethyl-2,5,13,16-tetrazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene-3,6,14,17-tetrone
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|
| SMILES |
CN1C(=O)c2ccccc2NC(=O)C(Cc2ccccc2)N(C)C(=O)c2ccccc2NC(=O)C1Cc1ccccc1
|
|
| InChI |
InChI=1S/C34H32N4O4/c1-37-29(21-23-13-5-3-6-14-23)31(39)35-28-20-12-10-18-26(28)34(42)38(2)30(22-24-15-7-4-8-16-24)32(40)36-27-19-11-9-17-25(27)33(37)41/h3-20,29-30H,21-22H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-/m1/s1
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|
| InChIKey |
KFUYNVHWWPXROJ-LOYHVIPDSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 560.65 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 98.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 42 | QED Weighted: | 0.363 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.955 | MDCK Permeability: | 0.00011159 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.199 | Plasma Protein Binding (PPB): | 98.25% |
| Volume Distribution (VD): | 1.237 | Fu: | 2.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.138 | CYP1A2-substrate: | 0.866 |
| CYP2C19-inhibitor: | 0.899 | CYP2C19-substrate: | 0.611 |
| CYP2C9-inhibitor: | 0.958 | CYP2C9-substrate: | 0.789 |
| CYP2D6-inhibitor: | 0.459 | CYP2D6-substrate: | 0.772 |
| CYP3A4-inhibitor: | 0.948 | CYP3A4-substrate: | 0.781 |
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ADMET: Excretion
| Clearance (CL): | 1.554 | Half-life (T1/2): | 0.264 |
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ADMET: Toxicity
| hERG Blockers: | 0.203 | Human Hepatotoxicity (H-HT): | 0.926 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.072 |
| Rat Oral Acute Toxicity: | 0.878 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.092 | Carcinogencity: | 0.22 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.017 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002563 |  |
0.500 | D03DEI |  |
0.351 | ||
| ENC002971 |  |
0.446 | D0VU2X |  |
0.335 | ||
| ENC001481 |  |
0.435 | D0Q2MH |  |
0.333 | ||
| ENC002627 |  |
0.415 | D0HF0W |  |
0.324 | ||
| ENC004648 |  |
0.380 | D0U4YG |  |
0.316 | ||
| ENC003593 |  |
0.372 | D02XIY |  |
0.302 | ||
| ENC002940 |  |
0.360 | D0U3ED |  |
0.301 | ||
| ENC004606 |  |
0.349 | D09GOS |  |
0.293 | ||
| ENC004646 |  |
0.349 | D0AJ5L |  |
0.287 | ||
| ENC004605 |  |
0.349 | D0E0BD |  |
0.286 | ||