NPs Basic Information
|
Name |
phomopyronol
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
3,5-dimethyl-1-methylidene-3,4,4a,5,6,7-hexahydroisochromene-6,8-diol
|
|
| SMILES |
C=C1OC(C)CC2C1=C(O)CC(O)C2C
|
|
| InChI |
InChI=1S/C12H18O3/c1-6-4-9-7(2)10(13)5-11(14)12(9)8(3)15-6/h6-7,9-10,13-14H,3-5H2,1-2H3/t6-,7+,9-,10-/m1/s1
|
|
| InChIKey |
UYKZJIBPTBBMOB-BKFJMODKSA-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: | 210.27 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.646 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.452 | MDCK Permeability: | 0.00003650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.087 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 62.78% |
| Volume Distribution (VD): | 0.752 | Fu: | 35.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.662 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.12 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.216 | CYP3A4-substrate: | 0.43 |
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ADMET: Excretion
| Clearance (CL): | 13.475 | Half-life (T1/2): | 0.383 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.647 |
| Drug-inuced Liver Injury (DILI): | 0.502 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.845 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.41 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC004882 |  |
0.739 | D04CSZ |  |
0.211 | ||
| ENC005043 |  |
0.444 | D0Z1FX |  |
0.207 | ||
| ENC003402 |  |
0.368 | D0WE3O |  |
0.205 | ||
| ENC004873 |  |
0.311 | D0A2AJ |  |
0.200 | ||
| ENC004876 |  |
0.311 | D0T6RC |  |
0.198 | ||
| ENC004875 |  |
0.311 | D0R2KF |  |
0.197 | ||
| ENC004874 |  |
0.311 | D0CL9S |  |
0.194 | ||
| ENC005023 |  |
0.300 | D0Z4EI |  |
0.190 | ||
| ENC005663 |  |
0.296 | D04VIS |  |
0.187 | ||
| ENC002040 |  |
0.288 | D03DIG |  |
0.184 | ||