NPs Basic Information
|
Name |
Chaetomugilin I
|
| Molecular Formula | C22H27ClO5 | |
| IUPAC Name* |
(7S,8S)-5-chloro-7-hydroxy-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-[(E)-3-methyl-2-oxopent-3-enyl]-8H-isochromen-6-one
|
|
| SMILES |
C/C=C(\C)/C(=O)C[C@H]1C2=COC(=CC2=C(C(=O)[C@@]1(C)O)Cl)/C=C/[C@@H](C)[C@@H](C)O
|
|
| InChI |
InChI=1S/C22H27ClO5/c1-6-12(2)19(25)10-18-17-11-28-15(8-7-13(3)14(4)24)9-16(17)20(23)21(26)22(18,5)27/h6-9,11,13-14,18,24,27H,10H2,1-5H3/b8-7+,12-6+/t13-,14-,18+,22+/m1/s1
|
|
| InChIKey |
BYFBAJVBSPNIFS-YJTDBNEFSA-N
|
|
| Synonyms |
Chaetomugilin I; CHEMBL1797233
|
|
| CAS | NA | |
| PubChem CID | 44250025 | |
| ChEMBL ID | CHEMBL1797233 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 406.9 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.638 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.554 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.04 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.859 | Plasma Protein Binding (PPB): | 77.22% |
| Volume Distribution (VD): | 1.506 | Fu: | 12.66% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.904 | CYP1A2-substrate: | 0.577 |
| CYP2C19-inhibitor: | 0.794 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.65 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.827 | CYP2D6-substrate: | 0.031 |
| CYP3A4-inhibitor: | 0.911 | CYP3A4-substrate: | 0.583 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.212 | Half-life (T1/2): | 0.412 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.855 |
| Drug-inuced Liver Injury (DILI): | 0.402 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.901 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.924 | Carcinogencity: | 0.907 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.114 |
| Respiratory Toxicity: | 0.98 |
——————————————————————————————————————————
*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 | ||
| ENC002778 |  |
1.000 | D0E9KA |  |
0.228 | ||
| ENC002612 |  |
0.802 | D0JE2E |  |
0.200 | ||
| ENC002777 |  |
0.724 | D0L5FY |  |
0.200 | ||
| ENC005878 |  |
0.663 | D03KIA |  |
0.199 | ||
| ENC002611 |  |
0.638 | D0HD9K |  |
0.188 | ||
| ENC002178 |  |
0.604 | D06REO |  |
0.188 | ||
| ENC005437 |  |
0.591 | D02GAC |  |
0.186 | ||
| ENC002613 |  |
0.520 | D0R6RC |  |
0.185 | ||
| ENC001876 |  |
0.516 | D01MML |  |
0.184 | ||
| ENC002501 |  |
0.510 | D01CKY |  |
0.182 | ||