NPs Basic Information
|
Name |
Pochonin N
|
| Molecular Formula | C18H21ClO7 | |
| IUPAC Name* |
(4R,6R,7E,9R)-15-chloro-6,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
|
|
| SMILES |
C[C@@H]1C[C@H](/C=C/[C@@H](CCC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/b4-2+/t9-,10+,11+/m1/s1
|
|
| InChIKey |
UGYZEXDMXHEULY-DZACAUHISA-N
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|
| Synonyms |
Pochonin N
|
|
| CAS | NA | |
| PubChem CID | 42612415 | |
| ChEMBL ID | CHEMBL1684401 |
*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: | 384.8 | ALogp: | 2.0 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.4 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.102 | MDCK Permeability: | 0.00000659 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.994 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 78.59% |
| Volume Distribution (VD): | 1.216 | Fu: | 5.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.424 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.075 |
| CYP2C9-inhibitor: | 0.541 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.208 | CYP2D6-substrate: | 0.205 |
| CYP3A4-inhibitor: | 0.216 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 7.759 | Half-life (T1/2): | 0.754 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.553 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.124 |
| Rat Oral Acute Toxicity: | 0.515 | Maximum Recommended Daily Dose: | 0.99 |
| Skin Sensitization: | 0.215 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.666 |
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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 | ||
| ENC001777 |  |
0.544 | D07MGA |  |
0.260 | ||
| ENC004730 |  |
0.511 | D0R6BI |  |
0.252 | ||
| ENC002045 |  |
0.486 | D01XDL |  |
0.244 | ||
| ENC002927 |  |
0.454 | D0R9WP |  |
0.242 | ||
| ENC002701 |  |
0.407 | D01XWG |  |
0.236 | ||
| ENC005002 |  |
0.407 | D0C9XJ |  |
0.231 | ||
| ENC005418 |  |
0.398 | D07VLY |  |
0.231 | ||
| ENC005007 |  |
0.396 | D0Z1FX |  |
0.229 | ||
| ENC003872 |  |
0.391 | D0R6RC |  |
0.228 | ||
| ENC002184 |  |
0.388 | D08LTU |  |
0.227 | ||