NPs Basic Information
|
Name |
Pestalotiollide A
|
| Molecular Formula | C21H22O7 | |
| IUPAC Name* |
2-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-6-hydroxy-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
|
|
| SMILES |
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H]([C@H](C(=C)C)O)O)OC)C(=O)OC2
|
|
| InChI |
InChI=1S/C21H22O7/c1-10(2)17(23)18(24)13-5-6-15-16(20(13)26-4)21(25)27-9-12-7-11(3)8-14(22)19(12)28-15/h5-8,17-18,22-24H,1,9H2,2-4H3/t17-,18+/m0/s1
|
|
| InChIKey |
HHLSDNCZICXJDV-ZWKOTPCHSA-N
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|
| Synonyms |
Pestalotiollide A
|
|
| CAS | NA | |
| PubChem CID | 52920649 | |
| 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: | 386.4 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.54 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.048 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.111 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 92.73% |
| Volume Distribution (VD): | 1.119 | Fu: | 6.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.71 | CYP1A2-substrate: | 0.784 |
| CYP2C19-inhibitor: | 0.272 | CYP2C19-substrate: | 0.407 |
| CYP2C9-inhibitor: | 0.324 | CYP2C9-substrate: | 0.55 |
| CYP2D6-inhibitor: | 0.468 | CYP2D6-substrate: | 0.248 |
| CYP3A4-inhibitor: | 0.203 | CYP3A4-substrate: | 0.289 |
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ADMET: Excretion
| Clearance (CL): | 10.101 | Half-life (T1/2): | 0.58 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.324 | AMES Toxicity: | 0.369 |
| Rat Oral Acute Toxicity: | 0.886 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.557 | Carcinogencity: | 0.392 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.385 |
| Respiratory Toxicity: | 0.675 |
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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 | ||
| ENC002740 |  |
1.000 | D0F7CS |  |
0.295 | ||
| ENC004016 |  |
0.786 | D07MGA |  |
0.292 | ||
| ENC004017 |  |
0.744 | D0L1JW |  |
0.289 | ||
| ENC001921 |  |
0.724 | D04UTT |  |
0.283 | ||
| ENC004018 |  |
0.705 | D06GCK |  |
0.283 | ||
| ENC002005 |  |
0.663 | D04TDQ |  |
0.268 | ||
| ENC006147 |  |
0.613 | D09DHY |  |
0.258 | ||
| ENC001927 |  |
0.577 | D0G4KG |  |
0.252 | ||
| ENC004019 |  |
0.576 | D0W8WB |  |
0.252 | ||
| ENC006146 |  |
0.537 | D06GIP |  |
0.250 | ||