NPs Basic Information
|
Name |
Acaciicolide A
|
| Molecular Formula | C14H20O3 | |
| IUPAC Name* |
(1R)-9-(hydroxymethyl)-2,2-dimethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-5-one
|
|
| SMILES |
CC1(CCC(=O)C2[C@@]13CC=C(C(C3)O2)CO)C
|
|
| InChI |
InChI=1S/C14H20O3/c1-13(2)5-4-10(16)12-14(13)6-3-9(8-15)11(7-14)17-12/h3,11-12,15H,4-8H2,1-2H3/t11?,12?,14-/m0/s1
|
|
| InChIKey |
IEAXKWUTNIYYNC-YIZWMMSDSA-N
|
|
| Synonyms |
Acaciicolide A
|
|
| CAS | NA | |
| PubChem CID | 139590757 | |
| ChEMBL ID | NA |
*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: | 236.31 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.483 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.436 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.962 | Plasma Protein Binding (PPB): | 60.83% |
| Volume Distribution (VD): | 1.377 | Fu: | 44.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.493 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.818 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.236 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.636 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 6.766 | Half-life (T1/2): | 0.871 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.121 |
| Drug-inuced Liver Injury (DILI): | 0.754 | AMES Toxicity: | 0.406 |
| Rat Oral Acute Toxicity: | 0.763 | Maximum Recommended Daily Dose: | 0.249 |
| Skin Sensitization: | 0.285 | Carcinogencity: | 0.92 |
| Eye Corrosion: | 0.092 | Eye Irritation: | 0.941 |
| Respiratory Toxicity: | 0.312 |
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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 | ||
| ENC003908 |  |
0.610 | D03SKD |  |
0.258 | ||
| ENC003907 |  |
0.610 | D02NSF |  |
0.253 | ||
| ENC003909 |  |
0.418 | D0K0EK |  |
0.247 | ||
| ENC003906 |  |
0.377 | D0A2AJ |  |
0.244 | ||
| ENC003905 |  |
0.357 | D0KR5B |  |
0.242 | ||
| ENC003911 |  |
0.338 | D0IX6I |  |
0.242 | ||
| ENC003904 |  |
0.319 | D0IL7L |  |
0.242 | ||
| ENC003903 |  |
0.319 | D0D1SG |  |
0.242 | ||
| ENC003913 |  |
0.311 | D0R7JT |  |
0.237 | ||
| ENC003900 |  |
0.301 | D0X3FX |  |
0.237 | ||