NPs Basic Information
|
Name |
(3R)-de-O-methyllasiodiplodin
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
CC1CCCCCCCc2cc(O)cc(O)c2C(=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 |
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: | 278.35 | ALogp: | 3.5 |
| 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: | -4.809 | MDCK Permeability: | 0.00003170 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.365 | Plasma Protein Binding (PPB): | 97.60% |
| Volume Distribution (VD): | 0.634 | Fu: | 2.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.349 |
| CYP2C19-inhibitor: | 0.842 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.576 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.928 | CYP2D6-substrate: | 0.542 |
| CYP3A4-inhibitor: | 0.5 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 9.838 | Half-life (T1/2): | 0.728 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.337 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.727 |
| Skin Sensitization: | 0.877 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.064 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.539 |
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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 | ||
| ENC002297 |  |
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 | ||
| ENC005002 |  |
0.701 | D08QMX |  |
0.242 | ||