NPs Basic Information
|
Name |
Deacetylisowortmin B
|
| Molecular Formula | C24H28O8 | |
| IUPAC Name* |
[(3R,6R,7S)-7-acetyloxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
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|
| SMILES |
CC=C[C@H]1CC2=C(CO1)C(=O)[C@@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)OC)O)(C)OC(=O)C
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|
| InChI |
InChI=1S/C24H28O8/c1-6-7-16-9-15-10-20(24(4,32-14(3)25)22(27)18(15)12-30-16)31-23(28)21-13(2)8-17(29-5)11-19(21)26/h6-8,11,16,20,26H,9-10,12H2,1-5H3/t16-,20+,24-/m0/s1
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| InChIKey |
KZUVIZCYFSYMDK-GANZUKCXSA-N
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|
| Synonyms |
Deacetylisowortmin B
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|
| CAS | NA | |
| PubChem CID | 139586347 | |
| 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: | 444.5 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.599 | MDCK Permeability: | 0.00004240 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.052 |
| Human Intestinal Absorption (HIA): | 0.079 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.723 | Plasma Protein Binding (PPB): | 79.69% |
| Volume Distribution (VD): | 0.863 | Fu: | 18.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.321 | CYP1A2-substrate: | 0.55 |
| CYP2C19-inhibitor: | 0.47 | CYP2C19-substrate: | 0.343 |
| CYP2C9-inhibitor: | 0.605 | CYP2C9-substrate: | 0.204 |
| CYP2D6-inhibitor: | 0.335 | CYP2D6-substrate: | 0.138 |
| CYP3A4-inhibitor: | 0.912 | CYP3A4-substrate: | 0.354 |
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ADMET: Excretion
| Clearance (CL): | 11.624 | Half-life (T1/2): | 0.306 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.24 |
| Drug-inuced Liver Injury (DILI): | 0.826 | AMES Toxicity: | 0.15 |
| Rat Oral Acute Toxicity: | 0.657 | Maximum Recommended Daily Dose: | 0.761 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.869 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.16 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC005503 |  |
0.646 | D0J5TS |  |
0.274 | ||
| ENC002132 |  |
0.426 | D0H0SJ |  |
0.247 | ||
| ENC002726 |  |
0.417 | D02DKD |  |
0.237 | ||
| ENC003838 |  |
0.417 | D0Q0PR |  |
0.234 | ||
| ENC003449 |  |
0.417 | D0Z4PE |  |
0.233 | ||
| ENC003839 |  |
0.417 | D0V2JK |  |
0.229 | ||
| ENC003837 |  |
0.400 | D0C1SF |  |
0.226 | ||
| ENC003451 |  |
0.388 | D09DHY |  |
0.219 | ||
| ENC003450 |  |
0.388 | D06TQZ |  |
0.217 | ||
| ENC003304 |  |
0.388 | D0L7AS |  |
0.211 | ||