NPs Basic Information
|
Name |
Palmarumycin B9
|
| Molecular Formula | C22H16O7 | |
| IUPAC Name* |
(2'R)-2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
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| SMILES |
CC(=O)C[C@]1(C(=O)C2=C(C=CC(=C2C13OC4=CC=CC5=C4C(=CC=C5)O3)O)O)O
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|
| InChI |
InChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3/t21-/m1/s1
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| InChIKey |
FNLORMFZWKRPDK-OAQYLSRUSA-N
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| Synonyms |
Palmarumycin B9; CHEMBL3342640
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| CAS | NA | |
| PubChem CID | 101888377 | |
| ChEMBL ID | CHEMBL3342640 |
*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: | 392.4 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.571 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.093 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.961 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 97.70% |
| Volume Distribution (VD): | 0.582 | Fu: | 1.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.394 |
| CYP2C19-inhibitor: | 0.804 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.859 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.749 | CYP2D6-substrate: | 0.253 |
| CYP3A4-inhibitor: | 0.825 | CYP3A4-substrate: | 0.593 |
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ADMET: Excretion
| Clearance (CL): | 3.511 | Half-life (T1/2): | 0.524 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.385 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.956 |
| Rat Oral Acute Toxicity: | 0.859 | Maximum Recommended Daily Dose: | 0.342 |
| Skin Sensitization: | 0.355 | Carcinogencity: | 0.964 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.531 |
| Respiratory Toxicity: | 0.371 |
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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 | ||
| ENC003200 |  |
0.780 | D06TJJ |  |
0.319 | ||
| ENC005548 |  |
0.630 | D05HFY |  |
0.297 | ||
| ENC003201 |  |
0.616 | D0E3OF |  |
0.281 | ||
| ENC002038 |  |
0.615 | D02TJS |  |
0.277 | ||
| ENC002530 |  |
0.611 | D0AZ8C |  |
0.270 | ||
| ENC005722 |  |
0.545 | D0Q5UQ |  |
0.268 | ||
| ENC005549 |  |
0.545 | D0G7IY |  |
0.266 | ||
| ENC003199 |  |
0.530 | D04AIT |  |
0.264 | ||
| ENC002008 |  |
0.529 | D00PEH |  |
0.263 | ||
| ENC001956 |  |
0.495 | D08NQZ |  |
0.260 | ||