NPs Basic Information
|
Name |
Conidiogenone H
|
| Molecular Formula | C20H32O3 | |
| IUPAC Name* |
(1R,2R,3R,6R,9S,10R,13R,14R)-3,13-dihydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
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|
| SMILES |
C[C@H]1[C@@H](CC(=O)[C@]2([C@@]13C[C@]4([C@@H](CC([C@H]4[C@@H]3CC2)(C)C)O)C)C)O
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|
| InChI |
InChI=1S/C20H32O3/c1-11-13(21)8-14(22)19(5)7-6-12-16-17(2,3)9-15(23)18(16,4)10-20(11,12)19/h11-13,15-16,21,23H,6-10H2,1-5H3/t11-,12-,13+,15+,16+,18-,19-,20-/m0/s1
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|
| InChIKey |
BOEJZQKGKUOOFY-VAZONFKMSA-N
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|
| Synonyms |
Conidiogenone H
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|
| CAS | NA | |
| PubChem CID | 139583333 | |
| 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: | 320.5 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.881 | MDCK Permeability: | 0.00005290 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.891 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.522 | Plasma Protein Binding (PPB): | 68.37% |
| Volume Distribution (VD): | 0.817 | Fu: | 23.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.364 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.123 | CYP2C9-substrate: | 0.637 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.355 |
| CYP3A4-inhibitor: | 0.534 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 5.257 | Half-life (T1/2): | 0.692 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.278 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.841 | Maximum Recommended Daily Dose: | 0.237 |
| Skin Sensitization: | 0.492 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.251 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC003804 |  |
0.618 | D0L2LS |  |
0.326 | ||
| ENC002099 |  |
0.519 | D0H1QY |  |
0.324 | ||
| ENC002546 |  |
0.481 | D04DJN |  |
0.304 | ||
| ENC002545 |  |
0.439 | D0P0HT |  |
0.304 | ||
| ENC002547 |  |
0.412 | D04SFH |  |
0.303 | ||
| ENC004125 |  |
0.412 | D0U3GL |  |
0.298 | ||
| ENC002539 |  |
0.391 | D0Q6NZ |  |
0.296 | ||
| ENC005300 |  |
0.391 | D0X7XG |  |
0.290 | ||
| ENC004410 |  |
0.379 | D0D2TN |  |
0.288 | ||
| ENC004409 |  |
0.364 | D08PIQ |  |
0.288 | ||