NPs Basic Information
|
Name |
Palmarumycin CE3
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(1S,3S,4S,5S,8R,9S)-spiro[11-oxatricyclo[6.2.1.04,9]undec-6-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,5-diol
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|
| SMILES |
C1[C@@H]([C@H]2[C@H](C=C[C@@H]3[C@H]2C4([C@H]1O3)OC5=CC=CC6=C5C(=CC=C6)O4)O)O
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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/h1-8,11-12,15-16,18-19,21-22H,9H2/t11-,12-,15+,16-,18+,19+/m0/s1
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| InChIKey |
JZDCBWJRBIWSGA-SUJAGIQASA-N
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|
| Synonyms |
Palmarumycin CE3; J3.514.338F
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|
| CAS | NA | |
| PubChem CID | 132560718 | |
| 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: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.2 | Aromatic Rings: | 6 |
| Heavy Atoms: | 25 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.12 | MDCK Permeability: | 0.00003100 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.269 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 93.03% |
| Volume Distribution (VD): | 0.879 | Fu: | 5.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.565 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.127 | CYP2C19-substrate: | 0.334 |
| CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.461 |
| CYP2D6-inhibitor: | 0.208 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.539 | CYP3A4-substrate: | 0.217 |
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ADMET: Excretion
| Clearance (CL): | 8.132 | Half-life (T1/2): | 0.553 |
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ADMET: Toxicity
| hERG Blockers: | 0.477 | Human Hepatotoxicity (H-HT): | 0.986 |
| Drug-inuced Liver Injury (DILI): | 0.32 | AMES Toxicity: | 0.516 |
| Rat Oral Acute Toxicity: | 0.823 | Maximum Recommended Daily Dose: | 0.919 |
| Skin Sensitization: | 0.156 | Carcinogencity: | 0.523 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC003442 |  |
0.629 | D08CCE |  |
0.231 | ||
| ENC001947 |  |
0.587 | D00JRA |  |
0.224 | ||
| ENC003761 |  |
0.553 | D0O6IZ |  |
0.222 | ||
| ENC002185 |  |
0.495 | D0WE3O |  |
0.220 | ||
| ENC003766 |  |
0.495 | D06ALD |  |
0.220 | ||
| ENC003416 |  |
0.495 | D06TJJ |  |
0.218 | ||
| ENC003196 |  |
0.476 | D04QZD |  |
0.210 | ||
| ENC001999 |  |
0.466 | D01TNW |  |
0.208 | ||
| ENC003411 |  |
0.465 | D03DIG |  |
0.204 | ||
| ENC003417 |  |
0.465 | D08DFX |  |
0.203 | ||