NPs Basic Information
|
Name |
Palmarumycin CP4a
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(4R,5S,9S)-5-hydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
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| SMILES |
C1CC2[C@@H]3[C@H]([C@H]1O)C(=O)CC(C34OC5=CC=CC6=C5C(=CC=C6)O4)O2
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|
| InChI |
InChI=1S/C20H18O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-6,11,15-16,18-19,21H,7-9H2/t11-,15?,16?,18+,19+/m0/s1
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| InChIKey |
WKFIJZXJEYRNPK-ZNSMMGIKSA-N
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| Synonyms |
Palmarumycin CP4a
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|
| CAS | NA | |
| PubChem CID | 139587795 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 338.4 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 25 | QED Weighted: | 0.799 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.857 | MDCK Permeability: | 0.00003100 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.051 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.904 | Plasma Protein Binding (PPB): | 94.16% |
| Volume Distribution (VD): | 1.125 | Fu: | 4.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.114 | CYP1A2-substrate: | 0.248 |
| CYP2C19-inhibitor: | 0.093 | CYP2C19-substrate: | 0.598 |
| CYP2C9-inhibitor: | 0.165 | CYP2C9-substrate: | 0.548 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.456 |
| CYP3A4-inhibitor: | 0.351 | CYP3A4-substrate: | 0.44 |
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ADMET: Excretion
| Clearance (CL): | 13.244 | Half-life (T1/2): | 0.23 |
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ADMET: Toxicity
| hERG Blockers: | 0.109 | Human Hepatotoxicity (H-HT): | 0.985 |
| Drug-inuced Liver Injury (DILI): | 0.605 | AMES Toxicity: | 0.912 |
| Rat Oral Acute Toxicity: | 0.906 | Maximum Recommended Daily Dose: | 0.857 |
| Skin Sensitization: | 0.244 | Carcinogencity: | 0.725 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC003766 |  |
0.682 | D08CCE |  |
0.243 | ||
| ENC003417 |  |
0.629 | D00JRA |  |
0.236 | ||
| ENC001947 |  |
0.604 | D05MQK |  |
0.227 | ||
| ENC003416 |  |
0.576 | D06ZEE |  |
0.225 | ||
| ENC003418 |  |
0.553 | D0H4JM |  |
0.223 | ||
| ENC003411 |  |
0.526 | D0O6IZ |  |
0.222 | ||
| ENC003413 |  |
0.521 | D0W6KM |  |
0.221 | ||
| ENC003412 |  |
0.521 | D06ALD |  |
0.220 | ||
| ENC003414 |  |
0.505 | D0G3AQ |  |
0.219 | ||
| ENC003288 |  |
0.495 | D06TJJ |  |
0.218 | ||