NPs Basic Information
|
Name |
(8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
|
| Molecular Formula | C20H28O4 | |
| IUPAC Name* |
(8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
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|
| SMILES |
CC1C2CC3(CCC(=C3C/C=C(\C2C(=O)C1O)/C=O)C(C)CO)C
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|
| InChI |
InChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-
|
|
| InChIKey |
NDSSXIGJWWQDCU-PQMHYQBVSA-N
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|
| Synonyms |
periconicin B; BS-1322
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|
| CAS | NA | |
| PubChem CID | 156023487 | |
| 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: | 332.4 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.615 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.23 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.871 | Plasma Protein Binding (PPB): | 78.64% |
| Volume Distribution (VD): | 1.743 | Fu: | 10.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.597 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.549 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.166 |
| CYP3A4-inhibitor: | 0.862 | CYP3A4-substrate: | 0.66 |
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ADMET: Excretion
| Clearance (CL): | 9.549 | Half-life (T1/2): | 0.187 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.397 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.62 |
| Skin Sensitization: | 0.17 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.216 |
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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 | ||
| ENC002032 |  |
0.814 | D0I1LH |  |
0.257 | ||
| ENC006039 |  |
0.344 | D08PIQ |  |
0.255 | ||
| ENC002981 |  |
0.312 | D0KR5B |  |
0.248 | ||
| ENC003251 |  |
0.299 | D0D1SG |  |
0.248 | ||
| ENC003908 |  |
0.299 | D0CZ1Q |  |
0.243 | ||
| ENC003907 |  |
0.299 | D0I5DS |  |
0.243 | ||
| ENC003783 |  |
0.294 | D04SFH |  |
0.243 | ||
| ENC002000 |  |
0.294 | D0IT2G |  |
0.239 | ||
| ENC003168 |  |
0.292 | D07DVK |  |
0.239 | ||
| ENC003777 |  |
0.292 | D0CW1P |  |
0.239 | ||