NPs Basic Information
|
Name |
Phialophoriol
|
| Molecular Formula | C14H14O5 | |
| IUPAC Name* |
(1S,3S)-3,6-dihydroxy-8-methoxy-1-methyl-2,3-dihydro-1H-cyclopenta[c]isochromen-5-one
|
|
| SMILES |
C[C@H]1C[C@@H](C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
|
|
| InChI |
InChI=1S/C14H14O5/c1-6-3-10(16)13-11(6)8-4-7(18-2)5-9(15)12(8)14(17)19-13/h4-6,10,15-16H,3H2,1-2H3/t6-,10-/m0/s1
|
|
| InChIKey |
LYMFBENHIQPDBU-WKEGUHRASA-N
|
|
| Synonyms |
Phialophoriol
|
|
| CAS | NA | |
| PubChem CID | 72193405 | |
| 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: | 262.26 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.826 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.981 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.41 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.802 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.106 | Plasma Protein Binding (PPB): | 92.99% |
| Volume Distribution (VD): | 0.987 | Fu: | 5.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.899 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.731 |
| CYP2C9-inhibitor: | 0.479 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.068 | CYP2D6-substrate: | 0.516 |
| CYP3A4-inhibitor: | 0.115 | CYP3A4-substrate: | 0.177 |
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ADMET: Excretion
| Clearance (CL): | 4.744 | Half-life (T1/2): | 0.344 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.873 |
| Drug-inuced Liver Injury (DILI): | 0.94 | AMES Toxicity: | 0.072 |
| Rat Oral Acute Toxicity: | 0.508 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.465 | Carcinogencity: | 0.321 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.552 |
| Respiratory Toxicity: | 0.745 |
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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 | ||
| ENC002633 |  |
0.625 | D07MGA |  |
0.270 | ||
| ENC005094 |  |
0.586 | D06GCK |  |
0.260 | ||
| ENC005093 |  |
0.562 | D0G4KG |  |
0.250 | ||
| ENC002938 |  |
0.514 | D04UTT |  |
0.238 | ||
| ENC002723 |  |
0.507 | D04AIT |  |
0.236 | ||
| ENC003829 |  |
0.506 | D0K8KX |  |
0.231 | ||
| ENC005808 |  |
0.486 | D0J4IX |  |
0.226 | ||
| ENC001653 |  |
0.486 | D03CQE |  |
0.223 | ||
| ENC004846 |  |
0.486 | D0FA2O |  |
0.222 | ||
| ENC005191 |  |
0.486 | D0C1SF |  |
0.219 | ||