NPs Basic Information
|
Name |
Modiolide B
|
| Molecular Formula | C10H14O3 | |
| IUPAC Name* |
(2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
|
|
| SMILES |
C[C@@H]1CC/C=C/[C@H](/C=C\C(=O)O1)O
|
|
| InChI |
InChI=1S/C10H14O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h3,5-9,11H,2,4H2,1H3/b5-3+,7-6-/t8-,9-/m1/s1
|
|
| InChIKey |
DNUDFISZTSNQPJ-ZWPSSFCZSA-N
|
|
| Synonyms |
Modiolide B; CHEMBL476705; DNUDFISZTSNQPJ-ZWPSSFCZSA-; (2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
|
|
| CAS | NA | |
| PubChem CID | 11745259 | |
| ChEMBL ID | CHEMBL476705 |
*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: | 182.22 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.457 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.391 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 28.78% |
| Volume Distribution (VD): | 0.699 | Fu: | 66.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.14 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.856 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.417 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 8.207 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.329 | AMES Toxicity: | 0.809 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.471 |
| Skin Sensitization: | 0.639 | Carcinogencity: | 0.903 |
| Eye Corrosion: | 0.965 | Eye Irritation: | 0.825 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC005407 |  |
0.654 | D0K7LU |  |
0.214 | ||
| ENC003131 |  |
0.654 | D0WE3O |  |
0.200 | ||
| ENC001432 |  |
0.654 | D0TY5N |  |
0.197 | ||
| ENC003835 |  |
0.589 | D0Z8EX |  |
0.194 | ||
| ENC001433 |  |
0.574 | D0M2MC |  |
0.194 | ||
| ENC003465 |  |
0.536 | D03DIG |  |
0.193 | ||
| ENC003467 |  |
0.536 | D0T6SU |  |
0.188 | ||
| ENC001867 |  |
0.508 | D02FEM |  |
0.186 | ||
| ENC003403 |  |
0.508 | D0R9VR |  |
0.185 | ||
| ENC003826 |  |
0.491 | D06WTZ |  |
0.184 | ||