NPs Basic Information
|
Name |
Asperanthone
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| Molecular Formula | C27H28O7 | |
| IUPAC Name* |
[(1S,2R)-11-hydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-1-yl] acetate
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| SMILES |
CC1=CC2=C(C3=C1OC[C@H]([C@@H]3OC(=O)C)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC(C(=C)C)O)O
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| InChI |
InChI=1S/C27H28O7/c1-12(2)17-11-32-25-14(5)9-20-22(23(25)27(17)33-15(6)28)24(31)21-18(29)8-7-16(26(21)34-20)10-19(30)13(3)4/h7-9,17,19,27,29-30H,1,3,10-11H2,2,4-6H3/t17-,19?,27-/m0/s1
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| InChIKey |
VPPUNOXCKFHURD-PNGUEYMGSA-N
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| Synonyms |
Asperanthone
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|
| CAS | NA | |
| PubChem CID | 146684064 | |
| 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: | 464.5 | ALogp: | 5.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.308 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.676 | Pgp-substrate: | 0.549 |
| Human Intestinal Absorption (HIA): | 0.4 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 89.25% |
| Volume Distribution (VD): | 0.978 | Fu: | 9.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.277 | CYP1A2-substrate: | 0.846 |
| CYP2C19-inhibitor: | 0.131 | CYP2C19-substrate: | 0.13 |
| CYP2C9-inhibitor: | 0.765 | CYP2C9-substrate: | 0.711 |
| CYP2D6-inhibitor: | 0.418 | CYP2D6-substrate: | 0.248 |
| CYP3A4-inhibitor: | 0.315 | CYP3A4-substrate: | 0.276 |
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ADMET: Excretion
| Clearance (CL): | 1.673 | Half-life (T1/2): | 0.092 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.93 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.404 |
| Rat Oral Acute Toxicity: | 0.653 | Maximum Recommended Daily Dose: | 0.941 |
| Skin Sensitization: | 0.325 | Carcinogencity: | 0.773 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.347 |
| Respiratory Toxicity: | 0.583 |
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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 | ||
| ENC002623 |  |
0.796 | D0Q0PR |  |
0.271 | ||
| ENC004314 |  |
0.694 | D0O6KE |  |
0.254 | ||
| ENC002341 |  |
0.657 | D0F7CS |  |
0.243 | ||
| ENC002697 |  |
0.645 | D06GCK |  |
0.238 | ||
| ENC002651 |  |
0.642 | D0K8KX |  |
0.236 | ||
| ENC002916 |  |
0.554 | D0O1UZ |  |
0.230 | ||
| ENC006093 |  |
0.554 | D0J5TS |  |
0.223 | ||
| ENC002544 |  |
0.547 | D0G7IY |  |
0.222 | ||
| ENC005491 |  |
0.496 | D04AIT |  |
0.220 | ||
| ENC004537 |  |
0.459 | D0FX2Q |  |
0.216 | ||