NPs Basic Information
|
Name |
arthropsadiol D
|
| Molecular Formula | C10H14O4 | |
| IUPAC Name* |
6-hydroxy-5-(1-hydroxy-2-oxopropyl)-4-methylcyclohex-2-en-1-one
|
|
| SMILES |
CC(=O)C(O)C1C(C)C=CC(=O)C1O
|
|
| InChI |
InChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-5,8-10,13-14H,1-2H3/t5-,8-,9+,10+/m1/s1
|
|
| InChIKey |
NFUDSJDHDZWUIC-QDLMAJBCSA-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: | 198.22 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5 | MDCK Permeability: | 0.00000582 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.086 |
| 30% Bioavailability (F30%): | 0.218 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 59.10% |
| Volume Distribution (VD): | 1.161 | Fu: | 38.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.829 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.655 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.748 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.353 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 9.477 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.116 | AMES Toxicity: | 0.375 |
| Rat Oral Acute Toxicity: | 0.149 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.563 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.286 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC003986 |  |
0.400 | D02RQU |  |
0.232 | ||
| ENC003985 |  |
0.400 | D06WTZ |  |
0.221 | ||
| ENC003825 |  |
0.302 | D0P0HT |  |
0.213 | ||
| ENC003826 |  |
0.302 | D0H0ND |  |
0.204 | ||
| ENC003827 |  |
0.302 | D0E7QN |  |
0.200 | ||
| ENC005953 |  |
0.292 | D08PIQ |  |
0.198 | ||
| ENC002503 |  |
0.269 | D0CZ1Q |  |
0.198 | ||
| ENC002498 |  |
0.269 | D0S8LV |  |
0.195 | ||
| ENC001863 |  |
0.260 | D0F1EX |  |
0.194 | ||
| ENC000010 |  |
0.256 | D03IKT |  |
0.194 | ||