NPs Basic Information
|
Name |
asperterpene N
|
| Molecular Formula | C26H36O8 | |
| IUPAC Name* |
methyl5,8-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6-trioxo-4a,5,6a,8,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
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|
| SMILES |
C=C1CC2C3(C)CCC(O)C(C)(C)C3C(=O)C(O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C
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|
| InChI |
InChI=1S/C26H36O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13-14,16-18,27,29H,1,9-11H2,2-8H3/t13-,14+,16+,17+,18+,23-,24+,25-,26-/m0/s1
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| InChIKey |
SWOJPGMTGOQSMM-IWZOEWATSA-N
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|
| Synonyms |
NA
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|
| 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: | 476.57 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.336 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.331 | MDCK Permeability: | 0.00009020 |
| Pgp-inhibitor: | 0.95 | Pgp-substrate: | 0.862 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.576 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.234 | Plasma Protein Binding (PPB): | 46.58% |
| Volume Distribution (VD): | 0.651 | Fu: | 59.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.886 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.099 |
| CYP3A4-inhibitor: | 0.334 | CYP3A4-substrate: | 0.759 |
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ADMET: Excretion
| Clearance (CL): | 4.333 | Half-life (T1/2): | 0.048 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.889 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.159 | Maximum Recommended Daily Dose: | 0.571 |
| Skin Sensitization: | 0.031 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.494 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC002162 |  |
0.558 | D0H2MO |  |
0.289 | ||
| ENC003849 |  |
0.552 | D0W2EK |  |
0.264 | ||
| ENC003284 |  |
0.496 | D04VIS |  |
0.258 | ||
| ENC002369 |  |
0.496 | D0Q4SD |  |
0.246 | ||
| ENC005250 |  |
0.475 | D03ZZK |  |
0.238 | ||
| ENC003376 |  |
0.403 | D06IIB |  |
0.237 | ||
| ENC003564 |  |
0.376 | D02QJH |  |
0.234 | ||
| ENC005965 |  |
0.358 | D02JNM |  |
0.232 | ||
| ENC002033 |  |
0.341 | D03MTN |  |
0.232 | ||
| ENC001949 |  |
0.341 | D0P0HT |  |
0.231 | ||