NPs Basic Information
|
Name |
Phomopsone A
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
(7S,8S)-7-hydroxy-8-[(2R,3S)-2-hydroxy-3-methylpentanoyl]-3,7-dimethyl-8H-isochromen-6-one
|
|
| SMILES |
CC[C@H](C)[C@H](C(=O)[C@H]1C2=COC(=CC2=CC(=O)[C@@]1(C)O)C)O
|
|
| InChI |
InChI=1S/C17H22O5/c1-5-9(2)15(19)16(20)14-12-8-22-10(3)6-11(12)7-13(18)17(14,4)21/h6-9,14-15,19,21H,5H2,1-4H3/t9-,14+,15+,17+/m0/s1
|
|
| InChIKey |
NCIKUWUARZFWEF-WFQKOJPZSA-N
|
|
| Synonyms |
Phomopsone A
|
|
| CAS | NA | |
| PubChem CID | 156582436 | |
| 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: | 306.4 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.832 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.548 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.611 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.947 | Plasma Protein Binding (PPB): | 77.85% |
| Volume Distribution (VD): | 1.454 | Fu: | 19.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.43 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.046 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.03 |
| CYP3A4-inhibitor: | 0.072 | CYP3A4-substrate: | 0.705 |
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ADMET: Excretion
| Clearance (CL): | 6.41 | Half-life (T1/2): | 0.507 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.185 |
| Drug-inuced Liver Injury (DILI): | 0.424 | AMES Toxicity: | 0.855 |
| Rat Oral Acute Toxicity: | 0.696 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.823 | Carcinogencity: | 0.932 |
| Eye Corrosion: | 0.205 | Eye Irritation: | 0.661 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC002773 |  |
0.629 | D0Z1WA |  |
0.223 | ||
| ENC004593 |  |
0.537 | D08HUC |  |
0.212 | ||
| ENC002774 |  |
0.519 | D07JGT |  |
0.209 | ||
| ENC004592 |  |
0.465 | D06REO |  |
0.206 | ||
| ENC004586 |  |
0.437 | D0HD9K |  |
0.206 | ||
| ENC005364 |  |
0.429 | D0K4MH |  |
0.202 | ||
| ENC004587 |  |
0.422 | D0I5DS |  |
0.202 | ||
| ENC003987 |  |
0.420 | D04GJN |  |
0.200 | ||
| ENC004374 |  |
0.414 | D04ATM |  |
0.198 | ||
| ENC004589 |  |
0.411 | D01CKY |  |
0.198 | ||