NPs Basic Information
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Name |
asperthrin D
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| Molecular Formula | C27H31N3O6 | |
| IUPAC Name* |
3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
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| SMILES |
COC1C2(O)C(=[N+]([O-])c3c2ccc2c3C=CC(C)(C)O2)C(C)(C)C2CC34CCCN3C(=O)C21NC4=O
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| InChI |
InChI=1S/C27H31N3O6/c1-23(2)11-9-14-16(36-23)8-7-15-18(14)30(34)19-24(3,4)17-13-25-10-6-12-29(25)22(32)26(17,28-21(25)31)20(35-5)27(15,19)33/h7-9,11,17,20,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17-,20+,25-,26?,27-/m0/s1
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| InChIKey |
RGEKCJWSPYJSNC-FBVUCETKSA-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: | 493.56 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.2 | Aromatic Rings: | 8 |
| Heavy Atoms: | 36 | QED Weighted: | 0.459 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5 | MDCK Permeability: | 0.00003100 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.508 | 20% Bioavailability (F20%): | 0.13 |
| 30% Bioavailability (F30%): | 0.168 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.759 | Plasma Protein Binding (PPB): | 83.45% |
| Volume Distribution (VD): | 1.28 | Fu: | 14.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.709 |
| CYP2C19-inhibitor: | 0.152 | CYP2C19-substrate: | 0.915 |
| CYP2C9-inhibitor: | 0.413 | CYP2C9-substrate: | 0.121 |
| CYP2D6-inhibitor: | 0.13 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.786 | CYP3A4-substrate: | 0.941 |
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ADMET: Excretion
| Clearance (CL): | 1.439 | Half-life (T1/2): | 0.099 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.849 |
| Drug-inuced Liver Injury (DILI): | 0.895 | AMES Toxicity: | 0.59 |
| Rat Oral Acute Toxicity: | 0.666 | Maximum Recommended Daily Dose: | 0.868 |
| Skin Sensitization: | 0.033 | Carcinogencity: | 0.974 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.841 |
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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 | ||
 |
D03SKD |  |
0.215 | ||||
|
D0P0HT |  |
0.213 | ||||
|
D06YFA |  |
0.211 | ||||
|
D06HBQ |  |
0.210 | ||||
|
D05AFR |  |
0.210 | ||||
|
D06XZW |  |
0.209 | ||||
|
D0N0RU |  |
0.207 | ||||
|
D02JNM |  |
0.207 | ||||
|
D03ZZK |  |
0.206 | ||||
|
D0V4WD |  |
0.205 | ||||