NPs Basic Information
|
Name |
beta-Indomycinone
|
| Molecular Formula | C24H20O6 | |
| IUPAC Name* |
11-hydroxy-2-[(E)-2-hydroxyhex-4-en-2-yl]-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
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|
| SMILES |
C/C=C/CC(C)(C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=CC=C4)O)O
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|
| InChI |
InChI=1S/C24H20O6/c1-4-5-9-24(3,29)17-11-16(26)18-12(2)10-14-20(23(18)30-17)22(28)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,29H,9H2,1-3H3/b5-4+
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|
| InChIKey |
IVVXCIFNKDZFST-SNAWJCMRSA-N
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|
| Synonyms |
beta-Indomycinone
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|
| CAS | NA | |
| PubChem CID | 10024167 | |
| 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: | 404.4 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.489 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.919 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.836 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.087 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 97.92% |
| Volume Distribution (VD): | 0.389 | Fu: | 1.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.82 | CYP1A2-substrate: | 0.791 |
| CYP2C19-inhibitor: | 0.392 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.72 | CYP2C9-substrate: | 0.609 |
| CYP2D6-inhibitor: | 0.598 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.525 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 2.069 | Half-life (T1/2): | 0.045 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.692 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.859 |
| Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.856 |
| Skin Sensitization: | 0.244 | Carcinogencity: | 0.971 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.62 |
| Respiratory Toxicity: | 0.074 |
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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 | ||
| ENC005570 |  |
0.742 | D0N1FS |  |
0.336 | ||
| ENC001989 |  |
0.691 | D06GCK |  |
0.280 | ||
| ENC005571 |  |
0.636 | D0O6KE |  |
0.264 | ||
| ENC005573 |  |
0.550 | D04AIT |  |
0.261 | ||
| ENC000337 |  |
0.489 | D01XWG |  |
0.259 | ||
| ENC005572 |  |
0.462 | D01UBX |  |
0.255 | ||
| ENC000087 |  |
0.404 | D07VLY |  |
0.253 | ||
| ENC004888 |  |
0.404 | D0C9XJ |  |
0.253 | ||
| ENC001111 |  |
0.400 | D00PEH |  |
0.252 | ||
| ENC000966 |  |
0.382 | D0H1AR |  |
0.248 | ||