NPs Basic Information
|
Name |
(R)-3-demethylpurpurester A
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
(3R)-3,5,6-trihydroxy-7-methyl-3-propyl-2-benzofuran-1-one
|
|
| SMILES |
CCC[C@@]1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)O
|
|
| InChI |
InChI=1S/C12H14O5/c1-3-4-12(16)7-5-8(13)10(14)6(2)9(7)11(15)17-12/h5,13-14,16H,3-4H2,1-2H3/t12-/m1/s1
|
|
| InChIKey |
XKLHVAGRLHIBDJ-GFCCVEGCSA-N
|
|
| Synonyms |
(R)-3-demethylpurpurester A
|
|
| CAS | NA | |
| PubChem CID | 139586433 | |
| 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: | 238.24 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.542 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.141 |
| Human Intestinal Absorption (HIA): | 0.09 | 20% Bioavailability (F20%): | 0.097 |
| 30% Bioavailability (F30%): | 0.157 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.372 | Plasma Protein Binding (PPB): | 88.01% |
| Volume Distribution (VD): | 0.86 | Fu: | 11.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.725 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.154 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.525 |
| CYP2D6-inhibitor: | 0.106 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.09 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 11.8 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.35 | AMES Toxicity: | 0.373 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.146 |
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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 | ||
| ENC002799 |  |
0.467 | D0YF3X |  |
0.236 | ||
| ENC005367 |  |
0.448 | D0J1VY |  |
0.226 | ||
| ENC003562 |  |
0.438 | D0P1FO |  |
0.225 | ||
| ENC002233 |  |
0.391 | D0Y7PG |  |
0.222 | ||
| ENC004500 |  |
0.388 | D07MUN |  |
0.219 | ||
| ENC002496 |  |
0.381 | D07MGA |  |
0.218 | ||
| ENC002497 |  |
0.381 | D0L7AS |  |
0.214 | ||
| ENC005906 |  |
0.381 | D0O1UZ |  |
0.213 | ||
| ENC004991 |  |
0.381 | D0Y6KO |  |
0.213 | ||
| ENC003148 |  |
0.379 | D02PMO |  |
0.213 | ||