NPs Basic Information
|
Name |
pericochlorosin A
|
| Molecular Formula | C10H8Cl2O4 | |
| IUPAC Name* |
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC1Cc2c(Cl)c(O)c(Cl)c(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(15)16-3)8(13)7(12)9(14)6(4)11/h3,13-14H,2H2,1H3/t3-/m1/s1
|
|
| InChIKey |
OIFHVJVDVULOQO-GSVOUGTGSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 263.08 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.948 | MDCK Permeability: | 0.00003130 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.253 | Plasma Protein Binding (PPB): | 99.76% |
| Volume Distribution (VD): | 0.786 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.823 | CYP1A2-substrate: | 0.556 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.201 |
| CYP2C9-inhibitor: | 0.546 | CYP2C9-substrate: | 0.889 |
| CYP2D6-inhibitor: | 0.136 | CYP2D6-substrate: | 0.208 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 11.002 | Half-life (T1/2): | 0.597 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.169 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.21 | Maximum Recommended Daily Dose: | 0.346 |
| Skin Sensitization: | 0.416 | Carcinogencity: | 0.709 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.736 |
| Respiratory Toxicity: | 0.916 |
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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 | ||
| ENC002045 |  |
0.608 | D0ZX2G |  |
0.244 | ||
| ENC005703 |  |
0.577 | D07MGA |  |
0.241 | ||
| ENC003590 |  |
0.527 | D0R6BI |  |
0.232 | ||
| ENC003934 |  |
0.518 | D07AHW |  |
0.217 | ||
| ENC004364 |  |
0.491 | D0C1SF |  |
0.216 | ||
| ENC003419 |  |
0.486 | D0D1HW |  |
0.208 | ||
| ENC005939 |  |
0.481 | D0H6QU |  |
0.207 | ||
| ENC005553 |  |
0.441 | D0D0GV |  |
0.190 | ||
| ENC003935 |  |
0.441 | D01XDL |  |
0.186 | ||
| ENC002310 |  |
0.431 | D07MEH |  |
0.186 | ||