NPs Basic Information
|
Name |
Phaeochromycin B
|
| Molecular Formula | C18H18O6 | |
| IUPAC Name* |
6-(4,7-dihydroxy-5-oxo-2-propyl-7,8-dihydro-6H-naphthalen-1-yl)-4-hydroxypyran-2-one
|
|
| SMILES |
CCCC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)CC(CC2=O)O)O
|
|
| InChI |
InChI=1S/C18H18O6/c1-2-3-9-4-13(21)18-12(5-10(19)6-14(18)22)17(9)15-7-11(20)8-16(23)24-15/h4,7-8,10,19-21H,2-3,5-6H2,1H3
|
|
| InChIKey |
IJTJWRLJKDGQIG-UHFFFAOYSA-N
|
|
| Synonyms |
Phaeochromycin B
|
|
| CAS | NA | |
| PubChem CID | 54717038 | |
| 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: | 330.3 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.798 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.908 | MDCK Permeability: | 0.00000862 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.992 |
| Human Intestinal Absorption (HIA): | 0.64 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 95.22% |
| Volume Distribution (VD): | 0.738 | Fu: | 5.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.819 | CYP1A2-substrate: | 0.56 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.761 |
| CYP2D6-inhibitor: | 0.112 | CYP2D6-substrate: | 0.212 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 4.657 | Half-life (T1/2): | 0.347 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.714 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.221 | Maximum Recommended Daily Dose: | 0.778 |
| Skin Sensitization: | 0.169 | Carcinogencity: | 0.171 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.048 |
| Respiratory Toxicity: | 0.877 |
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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 | ||
| ENC001509 |  |
0.444 | D07MGA |  |
0.351 | ||
| ENC005180 |  |
0.432 | D04AIT |  |
0.292 | ||
| ENC000974 |  |
0.385 | D06FVX |  |
0.275 | ||
| ENC005644 |  |
0.385 | D0K8KX |  |
0.273 | ||
| ENC001763 |  |
0.375 | D03DJL |  |
0.254 | ||
| ENC002812 |  |
0.365 | D02PMO |  |
0.246 | ||
| ENC002840 |  |
0.357 | D0Z4XW |  |
0.244 | ||
| ENC006044 |  |
0.357 | D0AZ8C |  |
0.242 | ||
| ENC000700 |  |
0.351 | D06GCK |  |
0.239 | ||
| ENC005096 |  |
0.351 | D0O1UZ |  |
0.229 | ||