NPs Basic Information
|
Name |
Phaeochromycin C
|
| Molecular Formula | C18H16O5 | |
| IUPAC Name* |
5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-propylchromen-4-one
|
|
| SMILES |
CCCC1=CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O
|
|
| InChI |
InChI=1S/C18H16O5/c1-2-4-13-10-15(20)18-11(5-3-6-16(18)22-13)7-14-8-12(19)9-17(21)23-14/h3,5-6,8-10,19H,2,4,7H2,1H3
|
|
| InChIKey |
YZGLIUQOWSOKBY-UHFFFAOYSA-N
|
|
| Synonyms |
Phaeochromycin C; CHEMBL487191; 865795-54-6; 5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-propylchromen-4-one; BDBM50241927
|
|
| CAS | NA | |
| PubChem CID | 54697518 | |
| ChEMBL ID | CHEMBL487191 |
*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: | 312.3 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.792 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 95.81% |
| Volume Distribution (VD): | 0.717 | Fu: | 2.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.939 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.809 | CYP2C19-substrate: | 0.119 |
| CYP2C9-inhibitor: | 0.839 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.855 |
| CYP3A4-inhibitor: | 0.155 | CYP3A4-substrate: | 0.336 |
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ADMET: Excretion
| Clearance (CL): | 4.252 | Half-life (T1/2): | 0.77 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.309 |
| Drug-inuced Liver Injury (DILI): | 0.82 | AMES Toxicity: | 0.462 |
| Rat Oral Acute Toxicity: | 0.469 | Maximum Recommended Daily Dose: | 0.116 |
| Skin Sensitization: | 0.372 | Carcinogencity: | 0.575 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.654 |
| Respiratory Toxicity: | 0.261 |
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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 | ||
| ENC002179 |  |
0.575 | D04AIT |  |
0.337 | ||
| ENC002840 |  |
0.535 | D06NSS |  |
0.311 | ||
| ENC001763 |  |
0.493 | D0G7IY |  |
0.301 | ||
| ENC002793 |  |
0.438 | D0Z3DY |  |
0.299 | ||
| ENC004887 |  |
0.386 | D02TJS |  |
0.295 | ||
| ENC004883 |  |
0.386 | D0K8KX |  |
0.289 | ||
| ENC001618 |  |
0.370 | D06FVX |  |
0.278 | ||
| ENC001447 |  |
0.365 | D06GCK |  |
0.276 | ||
| ENC002819 |  |
0.365 | D0QV5T |  |
0.263 | ||
| ENC003365 |  |
0.359 | D07MGA |  |
0.260 | ||