NPs Basic Information
|
Name |
(3R)-lasiodiplodin
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2
|
|
| InChI |
InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m1/s1
|
|
| InChIKey |
OKWRDLQBKAOJNC-GFCCVEGCSA-N
|
|
| 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: | 292.38 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.715 | MDCK Permeability: | 0.00003150 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.956 |
| 30% Bioavailability (F30%): | 0.082 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.731 | Plasma Protein Binding (PPB): | 96.64% |
| Volume Distribution (VD): | 0.77 | Fu: | 2.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.726 |
| CYP2C19-inhibitor: | 0.851 | CYP2C19-substrate: | 0.314 |
| CYP2C9-inhibitor: | 0.586 | CYP2C9-substrate: | 0.962 |
| CYP2D6-inhibitor: | 0.888 | CYP2D6-substrate: | 0.874 |
| CYP3A4-inhibitor: | 0.659 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 9.88 | Half-life (T1/2): | 0.54 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.45 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.585 |
| Skin Sensitization: | 0.852 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.849 |
| Respiratory Toxicity: | 0.58 |
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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 | ||
 |
D07GRH |  |
0.295 | ||||
|
D0X5KF |  |
0.284 | ||||
|
D0P6VV |  |
0.279 | ||||
|
D03SKD |  |
0.278 | ||||
|
D07MGA |  |
0.277 | ||||
|
D0L1JW |  |
0.264 | ||||
|
D00ZFP |  |
0.261 | ||||
|
D0J4IX |  |
0.260 | ||||
|
D09OBB |  |
0.258 | ||||
|
D09PJX |  |
0.255 | ||||