NPs Basic Information
|
Name |
novae-zelandin A
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
5-but-2-enyl-4-methoxy-6-methylpyran-2-one
|
|
| SMILES |
CC=CCc1c(OC)cc(=O)oc1C
|
|
| InChI |
InChI=1S/C11H14O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h4-5,7H,6H2,1-3H3/b5-4+
|
|
| InChIKey |
VAYLEZJOSRUKOK-SNAWJCMRSA-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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|
|---|
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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: | 194.23 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.694 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.57 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.206 | Plasma Protein Binding (PPB): | 67.45% |
| Volume Distribution (VD): | 1.069 | Fu: | 23.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.875 | CYP1A2-substrate: | 0.959 |
| CYP2C19-inhibitor: | 0.669 | CYP2C19-substrate: | 0.653 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.858 |
| CYP3A4-inhibitor: | 0.069 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 12.424 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.27 |
| Drug-inuced Liver Injury (DILI): | 0.26 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.209 | Carcinogencity: | 0.783 |
| Eye Corrosion: | 0.415 | Eye Irritation: | 0.802 |
| Respiratory Toxicity: | 0.16 |
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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 | ||
| ENC003262 |  |
0.583 | D0E9CD |  |
0.236 | ||
| ENC001776 |  |
0.560 | D0FA2O |  |
0.232 | ||
| ENC003263 |  |
0.560 | D0G4KG |  |
0.230 | ||
| ENC005955 |  |
0.560 | D03LGG |  |
0.222 | ||
| ENC005954 |  |
0.472 | D0U5CE |  |
0.222 | ||
| ENC001413 |  |
0.442 | D08SKH |  |
0.217 | ||
| ENC005956 |  |
0.431 | D05QDC |  |
0.214 | ||
| ENC006029 |  |
0.431 | D0B1IP |  |
0.213 | ||
| ENC001982 |  |
0.418 | D08VYV |  |
0.211 | ||
| ENC003971 |  |
0.418 | D0S5CH |  |
0.203 | ||