NPs Basic Information
|
Name |
(-)-Harveynone
|
| Molecular Formula | C11H10O3 | |
| IUPAC Name* |
(1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
|
|
| SMILES |
CC(=C)C#CC1=C[C@@H]([C@@H]2[C@H](C1=O)O2)O
|
|
| InChI |
InChI=1S/C11H10O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8,10-12H,1H2,2H3/t8-,10+,11-/m0/s1
|
|
| InChIKey |
PQAVKHOYIGJVBH-GDPRMGEGSA-N
|
|
| Synonyms |
(-)-Harveynone; (+)-PT-toxin
|
|
| CAS | NA | |
| PubChem CID | 11074194 | |
| 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: | 190.19 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.449 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.497 | MDCK Permeability: | 0.00006490 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.307 | Plasma Protein Binding (PPB): | 72.24% |
| Volume Distribution (VD): | 1.133 | Fu: | 11.20% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.08 | CYP1A2-substrate: | 0.305 |
| CYP2C19-inhibitor: | 0.232 | CYP2C19-substrate: | 0.582 |
| CYP2C9-inhibitor: | 0.241 | CYP2C9-substrate: | 0.176 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.428 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.222 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.105 | Half-life (T1/2): | 0.668 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.205 |
| Drug-inuced Liver Injury (DILI): | 0.926 | AMES Toxicity: | 0.248 |
| Rat Oral Acute Toxicity: | 0.671 | Maximum Recommended Daily Dose: | 0.182 |
| Skin Sensitization: | 0.814 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.883 |
| Respiratory Toxicity: | 0.978 |
——————————————————————————————————————————
*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 | ||
| ENC002153 |  |
0.490 | D03KXY |  |
0.186 | ||
| ENC006076 |  |
0.357 | D0S7DV |  |
0.183 | ||
| ENC003178 |  |
0.340 | D0CL9S |  |
0.183 | ||
| ENC004335 |  |
0.310 | D0X5XU |  |
0.171 | ||
| ENC004334 |  |
0.310 | D0R2KF |  |
0.171 | ||
| ENC003515 |  |
0.286 | D0Y7DP |  |
0.167 | ||
| ENC000986 |  |
0.281 | D09PZO |  |
0.167 | ||
| ENC005851 |  |
0.279 | D09FAZ |  |
0.167 | ||
| ENC004655 |  |
0.267 | D0TS1Z |  |
0.167 | ||
| ENC004656 |  |
0.254 | D05ZYM |  |
0.167 | ||