NPs Basic Information
|
Name |
Fusariumin
|
| Molecular Formula | C18H22O5 | |
| IUPAC Name* |
6,8-dihydroxy-3-[(E,8S)-8-hydroxynon-5-enyl]isochromen-1-one
|
|
| SMILES |
C[C@@H](C/C=C/CCCCC1=CC2=CC(=CC(=C2C(=O)O1)O)O)O
|
|
| InChI |
InChI=1S/C18H22O5/c1-12(19)7-5-3-2-4-6-8-15-10-13-9-14(20)11-16(21)17(13)18(22)23-15/h3,5,9-12,19-21H,2,4,6-8H2,1H3/b5-3+/t12-/m0/s1
|
|
| InChIKey |
MIICTKRWRNNLEI-PYEVWLCESA-N
|
|
| Synonyms |
Fusariumin; CHEMBL1684400
|
|
| CAS | NA | |
| PubChem CID | 53322161 | |
| ChEMBL ID | CHEMBL1684400 |
*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: | 318.4 | ALogp: | 3.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.53 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.828 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.965 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 98.23% |
| Volume Distribution (VD): | 0.249 | Fu: | 2.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.416 |
| CYP2C19-inhibitor: | 0.889 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.865 | CYP2C9-substrate: | 0.976 |
| CYP2D6-inhibitor: | 0.839 | CYP2D6-substrate: | 0.823 |
| CYP3A4-inhibitor: | 0.428 | CYP3A4-substrate: | 0.07 |
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ADMET: Excretion
| Clearance (CL): | 3.988 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.368 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.947 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.411 |
| Eye Corrosion: | 0.111 | Eye Irritation: | 0.872 |
| Respiratory Toxicity: | 0.179 |
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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 | ||
| ENC004556 |  |
0.618 | D04AIT |  |
0.284 | ||
| ENC001569 |  |
0.618 | D0K8KX |  |
0.278 | ||
| ENC005394 |  |
0.573 | D0U5CE |  |
0.276 | ||
| ENC005299 |  |
0.573 | D03LGG |  |
0.276 | ||
| ENC004438 |  |
0.573 | D06KYN |  |
0.265 | ||
| ENC005393 |  |
0.568 | D02UFG |  |
0.253 | ||
| ENC001951 |  |
0.544 | D07MGA |  |
0.250 | ||
| ENC002320 |  |
0.532 | D04XEG |  |
0.238 | ||
| ENC004995 |  |
0.532 | D0J7RK |  |
0.235 | ||
| ENC003206 |  |
0.531 | D0O1UZ |  |
0.233 | ||