NPs Basic Information
|
Name |
Ficipyrone B
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione
|
|
| SMILES |
CCCCCC[C@H]1C2C(C(=CC(=O)O2)OC)C(=O)O1
|
|
| InChI |
InChI=1S/C14H20O5/c1-3-4-5-6-7-9-13-12(14(16)18-9)10(17-2)8-11(15)19-13/h8-9,12-13H,3-7H2,1-2H3/t9-,12?,13?/m0/s1
|
|
| InChIKey |
YYPLKOPBIWJWCE-ALXWSUNGSA-N
|
|
| Synonyms |
Ficipyrone B
|
|
| CAS | NA | |
| PubChem CID | 139584738 | |
| 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: | 268.3 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00004490 |
| Pgp-inhibitor: | 0.644 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.779 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.944 | Plasma Protein Binding (PPB): | 79.99% |
| Volume Distribution (VD): | 0.583 | Fu: | 14.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.553 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.809 | CYP2C19-substrate: | 0.679 |
| CYP2C9-inhibitor: | 0.614 | CYP2C9-substrate: | 0.088 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.107 |
| CYP3A4-inhibitor: | 0.822 | CYP3A4-substrate: | 0.293 |
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ADMET: Excretion
| Clearance (CL): | 12.338 | Half-life (T1/2): | 0.575 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.854 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.499 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.288 |
| Eye Corrosion: | 0.937 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.842 |
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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 | ||
| ENC002397 |  |
0.639 | D00HCQ |  |
0.247 | ||
| ENC004061 |  |
0.345 | D09ANG |  |
0.245 | ||
| ENC003844 |  |
0.338 | D0T9TJ |  |
0.238 | ||
| ENC004060 |  |
0.338 | D0L7AS |  |
0.233 | ||
| ENC003233 |  |
0.333 | D0I4DQ |  |
0.232 | ||
| ENC005831 |  |
0.329 | D03ZJE |  |
0.231 | ||
| ENC005454 |  |
0.325 | D0O3AB |  |
0.224 | ||
| ENC005857 |  |
0.324 | D00CTS |  |
0.221 | ||
| ENC000980 |  |
0.324 | D0AY9Q |  |
0.218 | ||
| ENC002066 |  |
0.321 | D0XN8C |  |
0.217 | ||