NPs Basic Information
|
Name |
Palmarumycin C11
|
| Molecular Formula | C20H14O5 | |
| IUPAC Name* |
(1'aS,2'R,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol
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| SMILES |
C1=CC2=C3C(=C1)OC4([C@@H]5[C@@H](O5)[C@@H](C6=C4C=CC=C6O)O)OC3=CC=C2
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| InChI |
InChI=1S/C20H14O5/c21-12-7-3-6-11-16(12)17(22)18-19(23-18)20(11)24-13-8-1-4-10-5-2-9-14(25-20)15(10)13/h1-9,17-19,21-22H/t17-,18+,19+/m1/s1
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| InChIKey |
HDSAIJZBOBVWLA-QYZOEREBSA-N
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| Synonyms |
Palmarumycin C11
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|
| CAS | NA | |
| PubChem CID | 139587470 | |
| 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: | 334.3 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.4 | Aromatic Rings: | 6 |
| Heavy Atoms: | 25 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.985 | MDCK Permeability: | 0.00004080 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.049 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.157 | Plasma Protein Binding (PPB): | 97.22% |
| Volume Distribution (VD): | 0.612 | Fu: | 1.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.178 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.475 | CYP2C19-substrate: | 0.192 |
| CYP2C9-inhibitor: | 0.819 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.668 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.667 | CYP3A4-substrate: | 0.251 |
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ADMET: Excretion
| Clearance (CL): | 1.503 | Half-life (T1/2): | 0.298 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.894 | AMES Toxicity: | 0.97 |
| Rat Oral Acute Toxicity: | 0.421 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.911 | Carcinogencity: | 0.906 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.903 |
| Respiratory Toxicity: | 0.881 |
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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 | ||
| ENC002008 |  |
0.762 | D06TJJ |  |
0.318 | ||
| ENC002639 |  |
0.759 | D08CCE |  |
0.255 | ||
| ENC001112 |  |
0.644 | D02NTO |  |
0.248 | ||
| ENC005582 |  |
0.644 | D0H6TP |  |
0.245 | ||
| ENC005583 |  |
0.587 | D0Q5UQ |  |
0.244 | ||
| ENC005524 |  |
0.587 | D0AZ8C |  |
0.239 | ||
| ENC005722 |  |
0.559 | D0B4DC |  |
0.237 | ||
| ENC005549 |  |
0.559 | D0H8QL |  |
0.236 | ||
| ENC000996 |  |
0.554 | D0Y0JH |  |
0.235 | ||
| ENC001956 |  |
0.554 | D03YGR |  |
0.235 | ||