NPs Basic Information
|
Name |
Indandione B
|
| Molecular Formula | C12H10O5 | |
| IUPAC Name* |
2,4-dihydroxy-2-(2-oxopropyl)indene-1,3-dione
|
|
| SMILES |
CC(=O)CC1(O)C(=O)c2cccc(O)c2C1=O
|
|
| InChI |
InChI=1S/C12H10O5/c1-6(13)5-12(17)10(15)7-3-2-4-8(14)9(7)11(12)16/h2-4,14,17H,5H2,1H3
|
|
| InChIKey |
OLCGBURHKDHTJW-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 234.21 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.741 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.828 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.171 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.349 | Plasma Protein Binding (PPB): | 59.80% |
| Volume Distribution (VD): | 0.719 | Fu: | 32.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.255 | CYP1A2-substrate: | 0.681 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.309 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.733 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.455 |
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ADMET: Excretion
| Clearance (CL): | 1.681 | Half-life (T1/2): | 0.288 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.795 | AMES Toxicity: | 0.09 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.195 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.134 |
| Respiratory Toxicity: | 0.09 |
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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 | ||
| ENC004048 |  |
0.422 | D0H1AR |  |
0.330 | ||
| ENC004045 |  |
0.406 | D0S0LZ |  |
0.303 | ||
| ENC005780 |  |
0.386 | D08NQZ |  |
0.303 | ||
| ENC004794 |  |
0.383 | D0J2NK |  |
0.297 | ||
| ENC002572 |  |
0.377 | D07HBX |  |
0.286 | ||
| ENC004047 |  |
0.375 | D03GET |  |
0.286 | ||
| ENC001111 |  |
0.375 | D0N1FS |  |
0.269 | ||
| ENC000690 |  |
0.370 | D05AFR |  |
0.265 | ||
| ENC005190 |  |
0.369 | D0C4YC |  |
0.254 | ||
| ENC000337 |  |
0.366 | D01WJL |  |
0.254 | ||