NPs Basic Information
|
Name |
Chaetomugilide A
|
| Molecular Formula | C27H30ClNO6 | |
| IUPAC Name* |
4-[(6aS)-5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-[(3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid
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|
| SMILES |
CC[C@H](C)C=CC1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1CCCC(=O)O)C)Cl
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| InChI |
InChI=1S/C27H30ClNO6/c1-6-15(3)10-11-17-13-18-19(14-29(17)12-8-9-20(30)31)22-21(24(32)16(4)7-2)26(34)35-27(22,5)25(33)23(18)28/h7,10-11,13-15H,6,8-9,12H2,1-5H3,(H,30,31)/t15-,27-/m0/s1
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| InChIKey |
SRHMVVABWPFZIM-QZXCRCNTSA-N
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| Synonyms |
Chaetomugilide A
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|
| CAS | NA | |
| PubChem CID | 139584675 | |
| 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: | 500.0 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 35 | QED Weighted: | 0.265 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.033 | MDCK Permeability: | 0.00002490 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.146 |
| 30% Bioavailability (F30%): | 0.15 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 89.90% |
| Volume Distribution (VD): | 1.005 | Fu: | 5.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.688 |
| CYP2C19-inhibitor: | 0.675 | CYP2C19-substrate: | 0.592 |
| CYP2C9-inhibitor: | 0.919 | CYP2C9-substrate: | 0.19 |
| CYP2D6-inhibitor: | 0.909 | CYP2D6-substrate: | 0.023 |
| CYP3A4-inhibitor: | 0.818 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 2.508 | Half-life (T1/2): | 0.833 |
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ADMET: Toxicity
| hERG Blockers: | 0.298 | Human Hepatotoxicity (H-HT): | 0.938 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.97 |
| Rat Oral Acute Toxicity: | 0.498 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.869 | Carcinogencity: | 0.856 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.93 |
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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 | ||
| ENC004762 |  |
0.899 | D0WY9N |  |
0.238 | ||
| ENC004761 |  |
0.837 | D06FVX |  |
0.219 | ||
| ENC002525 |  |
0.654 | D04VEJ |  |
0.201 | ||
| ENC002463 |  |
0.596 | D01KKQ |  |
0.197 | ||
| ENC006053 |  |
0.582 | D0UU9Y |  |
0.194 | ||
| ENC001874 |  |
0.500 | D09QEI |  |
0.194 | ||
| ENC002010 |  |
0.496 | D07NJI |  |
0.192 | ||
| ENC004682 |  |
0.492 | D0Y4GO |  |
0.192 | ||
| ENC006052 |  |
0.492 | D0Q2AT |  |
0.190 | ||
| ENC003605 |  |
0.484 | D09ELP |  |
0.190 | ||