NPs Basic Information
|
Name |
Palmaerone F
|
| Molecular Formula | C11H11ClO4 | |
| IUPAC Name* |
(3R)-5-chloro-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1CC2=C(C(=CC(=C2C(=O)O1)OC)O)Cl
|
|
| InChI |
InChI=1S/C11H11ClO4/c1-5-3-6-9(11(14)16-5)8(15-2)4-7(13)10(6)12/h4-5,13H,3H2,1-2H3/t5-/m1/s1
|
|
| InChIKey |
USOCQJURZDCWPN-RXMQYKEDSA-N
|
|
| Synonyms |
Palmaerone F
|
|
| CAS | NA | |
| PubChem CID | 139590928 | |
| 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: | 242.65 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.668 | Plasma Protein Binding (PPB): | 95.11% |
| Volume Distribution (VD): | 0.757 | Fu: | 3.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.399 | CYP2C19-substrate: | 0.469 |
| CYP2C9-inhibitor: | 0.61 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.627 | CYP2D6-substrate: | 0.52 |
| CYP3A4-inhibitor: | 0.34 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 12.408 | Half-life (T1/2): | 0.553 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.239 |
| Drug-inuced Liver Injury (DILI): | 0.795 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.541 |
| Skin Sensitization: | 0.352 | Carcinogencity: | 0.617 |
| Eye Corrosion: | 0.051 | Eye Irritation: | 0.86 |
| Respiratory Toxicity: | 0.823 |
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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 | ||
| ENC002045 |  |
0.694 | D0C1SF |  |
0.333 | ||
| ENC003935 |  |
0.654 | D07MGA |  |
0.316 | ||
| ENC002387 |  |
0.585 | D0E9CD |  |
0.259 | ||
| ENC005703 |  |
0.566 | D0J4IX |  |
0.250 | ||
| ENC001305 |  |
0.556 | D0L1JW |  |
0.242 | ||
| ENC005553 |  |
0.536 | D03SKD |  |
0.241 | ||
| ENC000757 |  |
0.527 | D0X5KF |  |
0.233 | ||
| ENC002927 |  |
0.520 | D06GCK |  |
0.231 | ||
| ENC005706 |  |
0.518 | D04TDQ |  |
0.231 | ||
| ENC002309 |  |
0.500 | D07MEH |  |
0.226 | ||