NPs Basic Information
|
Name |
Phomopsiketone B
|
| Molecular Formula | C12H18O5 | |
| IUPAC Name* |
(3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one
|
|
| SMILES |
CCC[C@@H]1[C@H](C2=C(CO1)C(=O)C[C@@H]([C@@H]2O)O)O
|
|
| InChI |
InChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9+,11-,12+/m0/s1
|
|
| InChIKey |
PQSAQAWQBGVJOF-BSJXLVFVSA-N
|
|
| Synonyms |
Phomopsiketone B; J3.648.754B
|
|
| CAS | NA | |
| PubChem CID | 132576834 | |
| 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: | 242.27 | ALogp: | -1.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.8 | MDCK Permeability: | 0.00015931 |
| Pgp-inhibitor: | 0.091 | Pgp-substrate: | 0.852 |
| Human Intestinal Absorption (HIA): | 0.289 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.793 | Plasma Protein Binding (PPB): | 22.24% |
| Volume Distribution (VD): | 1.448 | Fu: | 72.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.149 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.301 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.409 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 3.652 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.404 | AMES Toxicity: | 0.116 |
| Rat Oral Acute Toxicity: | 0.698 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.117 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.689 |
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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 | ||
| ENC005293 |  |
1.000 | D0Z4EI |  |
0.250 | ||
| ENC001986 |  |
0.603 | D0HR8Z |  |
0.246 | ||
| ENC004516 |  |
0.386 | D07HZY |  |
0.241 | ||
| ENC004515 |  |
0.386 | D0CL9S |  |
0.227 | ||
| ENC005292 |  |
0.369 | D0Q0EX |  |
0.216 | ||
| ENC004511 |  |
0.318 | D0R0ZL |  |
0.216 | ||
| ENC005831 |  |
0.308 | D05ZYM |  |
0.214 | ||
| ENC005833 |  |
0.307 | D01WUA |  |
0.214 | ||
| ENC002782 |  |
0.306 | D04VIS |  |
0.213 | ||
| ENC003241 |  |
0.304 | D0R2KF |  |
0.213 | ||