NPs Basic Information
|
Name |
(R)-De-O-methyllasiodiplodin
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(4R)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
C[C@@H]1CCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
|
|
| InChI |
InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m1/s1
|
|
| InChIKey |
NFEVFCAOVZCHBN-LLVKDONJSA-N
|
|
| Synonyms |
CHEMBL1669749; (R)-de-O-methyllasioplodin; (R)-De-O-methyllasiodiplodin; BDBM50336280; ZINC34319582
|
|
| CAS | NA | |
| PubChem CID | 14562694 | |
| ChEMBL ID | CHEMBL1669749 |
*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: | 278.34 | ALogp: | 5.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.695 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00003460 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.994 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.419 | Plasma Protein Binding (PPB): | 97.51% |
| Volume Distribution (VD): | 1.164 | Fu: | 2.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.236 |
| CYP2C19-inhibitor: | 0.913 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.695 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.925 | CYP2D6-substrate: | 0.435 |
| CYP3A4-inhibitor: | 0.504 | CYP3A4-substrate: | 0.079 |
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ADMET: Excretion
| Clearance (CL): | 8.647 | Half-life (T1/2): | 0.659 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.378 | AMES Toxicity: | 0.079 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.79 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.14 |
| Eye Corrosion: | 0.122 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.483 |
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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 | ||
| ENC005003 |  |
1.000 | D07GRH |  |
0.307 | ||
| ENC001527 |  |
0.903 | D0P6VV |  |
0.289 | ||
| ENC005007 |  |
0.818 | D07MGA |  |
0.286 | ||
| ENC005005 |  |
0.769 | D00ZFP |  |
0.270 | ||
| ENC002298 |  |
0.769 | D03YVO |  |
0.262 | ||
| ENC005004 |  |
0.769 | D0T3HY |  |
0.261 | ||
| ENC003244 |  |
0.754 | D04JHN |  |
0.261 | ||
| ENC002701 |  |
0.754 | D0PG8O |  |
0.257 | ||
| ENC003158 |  |
0.727 | D02NSF |  |
0.255 | ||
| ENC003872 |  |
0.701 | D08QMX |  |
0.242 | ||