NPs Basic Information
|
Name |
1,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
|
| Molecular Formula | C12H10O4 | |
| IUPAC Name* |
1,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
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|
| SMILES |
C1CC2=C(C1O)C(=O)C3=C(C=CC=C3O2)O
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|
| InChI |
InChI=1S/C12H10O4/c13-6-2-1-3-8-10(6)12(15)11-7(14)4-5-9(11)16-8/h1-3,7,13-14H,4-5H2
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|
| InChIKey |
MVZRYONJHYTQGJ-UHFFFAOYSA-N
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|
| Synonyms |
1,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one; 1353560-54-9; Diaportheone A; Diapotheone A
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|
| CAS | NA | |
| PubChem CID | 45359300 | |
| 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: | 218.2 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.709 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.847 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.991 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.93 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.058 | Plasma Protein Binding (PPB): | 90.75% |
| Volume Distribution (VD): | 0.856 | Fu: | 21.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.699 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.382 |
| CYP2C9-inhibitor: | 0.1 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.49 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.191 |
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ADMET: Excretion
| Clearance (CL): | 1.392 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.811 |
| Drug-inuced Liver Injury (DILI): | 0.819 | AMES Toxicity: | 0.627 |
| Rat Oral Acute Toxicity: | 0.373 | Maximum Recommended Daily Dose: | 0.661 |
| Skin Sensitization: | 0.44 | Carcinogencity: | 0.559 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.18 |
| Respiratory Toxicity: | 0.443 |
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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 | ||
| ENC004823 |  |
0.537 | D0K8KX |  |
0.280 | ||
| ENC005720 |  |
0.528 | D0H6QU |  |
0.275 | ||
| ENC002432 |  |
0.528 | D0Q5NX |  |
0.256 | ||
| ENC004287 |  |
0.493 | D04AIT |  |
0.256 | ||
| ENC002252 |  |
0.473 | D0A3ZU |  |
0.250 | ||
| ENC002027 |  |
0.473 | D07HBX |  |
0.241 | ||
| ENC005395 |  |
0.473 | D0U7GK |  |
0.241 | ||
| ENC005241 |  |
0.473 | D04JHN |  |
0.235 | ||
| ENC004791 |  |
0.473 | D0QV5T |  |
0.235 | ||
| ENC002649 |  |
0.473 | D07MGA |  |
0.233 | ||