NPs Basic Information
|
Name |
Chaetomugilin N
|
| Molecular Formula | C23H25ClO6 | |
| IUPAC Name* |
(6aS,9R,9aS)-5-chloro-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
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|
| SMILES |
C/C=C(\C)/C(=O)[C@H]1[C@H]2C3=COC(=CC3=C(C(=O)[C@]2(OC1=O)C)Cl)/C=C/[C@@H](C)[C@@H](C)O
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|
| InChI |
InChI=1S/C23H25ClO6/c1-6-11(2)20(26)17-18-16-10-29-14(8-7-12(3)13(4)25)9-15(16)19(24)21(27)23(18,5)30-22(17)28/h6-10,12-13,17-18,25H,1-5H3/b8-7+,11-6+/t12-,13-,17-,18-,23+/m1/s1
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| InChIKey |
MGBUHXLTCIVHLN-MHSGSDPZSA-N
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|
| Synonyms |
Chaetomugilin N
|
|
| CAS | NA | |
| PubChem CID | 44250027 | |
| 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: | 432.9 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.397 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.686 |
| 30% Bioavailability (F30%): | 0.259 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.833 | Plasma Protein Binding (PPB): | 74.99% |
| Volume Distribution (VD): | 2.004 | Fu: | 14.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.636 |
| CYP2C19-inhibitor: | 0.838 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.574 | CYP2C9-substrate: | 0.034 |
| CYP2D6-inhibitor: | 0.701 | CYP2D6-substrate: | 0.033 |
| CYP3A4-inhibitor: | 0.926 | CYP3A4-substrate: | 0.622 |
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ADMET: Excretion
| Clearance (CL): | 2.931 | Half-life (T1/2): | 0.137 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.899 |
| Drug-inuced Liver Injury (DILI): | 0.686 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.889 | Maximum Recommended Daily Dose: | 0.704 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.367 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.048 |
| Respiratory Toxicity: | 0.979 |
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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 | ||
| ENC002613 |  |
0.816 | D0E9KA |  |
0.200 | ||
| ENC002610 |  |
0.638 | D0C1SF |  |
0.198 | ||
| ENC002778 |  |
0.638 | D04KTZ |  |
0.195 | ||
| ENC002501 |  |
0.583 | D0R2KJ |  |
0.193 | ||
| ENC002612 |  |
0.520 | D0Q2AT |  |
0.193 | ||
| ENC002777 |  |
0.515 | D0JE2E |  |
0.191 | ||
| ENC004405 |  |
0.495 | D0L7LC |  |
0.187 | ||
| ENC002525 |  |
0.491 | D0R6RC |  |
0.186 | ||
| ENC005437 |  |
0.490 | D0C1QS |  |
0.183 | ||
| ENC002532 |  |
0.477 | D03KIA |  |
0.182 | ||