NPs Basic Information
|
Name |
(1R,3aS,9aR)-1,8-dihydroxy-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]chromen-9-one
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
(1R,3aS,9aR)-1,8-dihydroxy-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]chromen-9-one
|
|
| SMILES |
C1C[C@H]2[C@@H]([C@@H]1O)C(=O)C3=C(C=CC=C3O2)O
|
|
| InChI |
InChI=1S/C12H12O4/c13-6-2-1-3-8-10(6)12(15)11-7(14)4-5-9(11)16-8/h1-3,7,9,11,13-14H,4-5H2/t7-,9+,11-/m1/s1
|
|
| InChIKey |
YKORDYACRRUFHJ-POZPLHJXSA-N
|
|
| Synonyms |
Diaportheone B
|
|
| CAS | NA | |
| PubChem CID | 60166720 | |
| ChEMBL ID | NA |
*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: | 220.22 | ALogp: | 1.5 |
| 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: | 0.696 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.157 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.423 | Plasma Protein Binding (PPB): | 78.54% |
| Volume Distribution (VD): | 0.976 | Fu: | 20.53% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.631 | CYP1A2-substrate: | 0.226 |
| CYP2C19-inhibitor: | 0.139 | CYP2C19-substrate: | 0.586 |
| CYP2C9-inhibitor: | 0.078 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.544 | CYP2D6-substrate: | 0.446 |
| CYP3A4-inhibitor: | 0.311 | CYP3A4-substrate: | 0.216 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.15 | Half-life (T1/2): | 0.397 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.188 |
| Drug-inuced Liver Injury (DILI): | 0.528 | AMES Toxicity: | 0.311 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.549 | Carcinogencity: | 0.664 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.741 |
| Respiratory Toxicity: | 0.467 |
——————————————————————————————————————————
*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 | ||
| ENC002796 |  |
0.566 | D0S0LZ |  |
0.252 | ||
| ENC002975 |  |
0.473 | D04JHN |  |
0.250 | ||
| ENC005856 |  |
0.473 | D0WE3O |  |
0.250 | ||
| ENC002252 |  |
0.446 | D0PG8O |  |
0.247 | ||
| ENC005395 |  |
0.446 | D07MGA |  |
0.247 | ||
| ENC005241 |  |
0.446 | D00ZFP |  |
0.244 | ||
| ENC002649 |  |
0.446 | D07HBX |  |
0.241 | ||
| ENC002027 |  |
0.446 | D0T6RC |  |
0.241 | ||
| ENC004791 |  |
0.446 | D08NQZ |  |
0.240 | ||
| ENC004790 |  |
0.431 | D0H1AR |  |
0.240 | ||