NPs Basic Information
|
Name |
(3S)-6-oxo-de-O-methyllasiodiplodin
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,7-dione
|
|
| SMILES |
CC1CCC(=O)CCCCc2cc(O)cc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C16H20O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,18-19H,2-7H2,1H3/t10-/m0/s1
|
|
| InChIKey |
OZXRHWAXCRAAFL-JTQLQIEISA-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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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: | 292.33 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.715 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.785 | MDCK Permeability: | 0.00002700 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.789 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 92.51% |
| Volume Distribution (VD): | 0.553 | Fu: | 6.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.376 |
| CYP2C19-inhibitor: | 0.273 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.293 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.889 | CYP2D6-substrate: | 0.732 |
| CYP3A4-inhibitor: | 0.417 | CYP3A4-substrate: | 0.134 |
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ADMET: Excretion
| Clearance (CL): | 14.588 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.386 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.847 |
| Skin Sensitization: | 0.208 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.292 |
| Respiratory Toxicity: | 0.34 |
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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 | ||
| ENC003872 |  |
0.871 | D07MGA |  |
0.293 | ||
| ENC003871 |  |
0.813 | D00ZFP |  |
0.278 | ||
| ENC002297 |  |
0.701 | D04JHN |  |
0.255 | ||
| ENC005003 |  |
0.701 | D07GRH |  |
0.250 | ||
| ENC005007 |  |
0.694 | D02NSF |  |
0.250 | ||
| ENC003158 |  |
0.681 | D03YVO |  |
0.245 | ||
| ENC003715 |  |
0.676 | D0PG8O |  |
0.240 | ||
| ENC003870 |  |
0.657 | D0P6VV |  |
0.239 | ||
| ENC002701 |  |
0.657 | D08QMX |  |
0.237 | ||
| ENC001570 |  |
0.649 | D0T3HY |  |
0.228 | ||