NPs Basic Information
|
Name |
Fusaravenin
|
| Molecular Formula | C18H18N2O4 | |
| IUPAC Name* |
3-(2-morpholin-4-ylethyl)benzo[g][1,2]benzoxazole-6-carboxylic acid
|
|
| SMILES |
C1COCCN1CCC2=NOC3=C2C=CC4=C3C=CC=C4C(=O)O
|
|
| InChI |
InChI=1S/C18H18N2O4/c21-18(22)14-3-1-2-13-12(14)4-5-15-16(19-24-17(13)15)6-7-20-8-10-23-11-9-20/h1-5H,6-11H2,(H,21,22)
|
|
| InChIKey |
ABLWXHACHIZQMD-UHFFFAOYSA-N
|
|
| Synonyms |
Fusaravenin
|
|
| CAS | NA | |
| PubChem CID | 146682794 | |
| 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: | 326.3 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.792 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.159 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.18 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.574 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.153 | Plasma Protein Binding (PPB): | 92.55% |
| Volume Distribution (VD): | 1.414 | Fu: | 7.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.143 | CYP1A2-substrate: | 0.684 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.214 |
| CYP2C9-inhibitor: | 0.113 | CYP2C9-substrate: | 0.076 |
| CYP2D6-inhibitor: | 0.136 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 3.599 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.387 | Human Hepatotoxicity (H-HT): | 0.985 |
| Drug-inuced Liver Injury (DILI): | 0.993 | AMES Toxicity: | 0.326 |
| Rat Oral Acute Toxicity: | 0.608 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.662 | Carcinogencity: | 0.765 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.863 |
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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 | ||
| ENC003644 |  |
0.265 | D01ZSO |  |
0.386 | ||
| ENC005757 |  |
0.253 | D00BDC |  |
0.376 | ||
| ENC005347 |  |
0.250 | D0W8SJ |  |
0.337 | ||
| ENC003116 |  |
0.247 | D04VPA |  |
0.331 | ||
| ENC004413 |  |
0.243 | D0ND2J |  |
0.328 | ||
| ENC003033 |  |
0.242 | D02LJW |  |
0.320 | ||
| ENC002601 |  |
0.237 | D0V4UF |  |
0.307 | ||
| ENC001488 |  |
0.236 | D0M7BT |  |
0.299 | ||
| ENC004885 |  |
0.235 | D0S5LD |  |
0.293 | ||
| ENC004765 |  |
0.235 | D0M8VE |  |
0.293 | ||