NPs Basic Information
|
Name |
Conidiogenone B
|
| Molecular Formula | C20H30O | |
| IUPAC Name* |
(1R,2R,6S,9R,10S,14S)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
|
|
| SMILES |
C[C@@H]1C=CC(=O)[C@@]2([C@]13C[C@@]4(CCC([C@@H]4[C@H]3CC2)(C)C)C)C
|
|
| InChI |
InChI=1S/C20H30O/c1-13-6-7-15(21)19(5)9-8-14-16-17(2,3)10-11-18(16,4)12-20(13,14)19/h6-7,13-14,16H,8-12H2,1-5H3/t13-,14-,16+,18+,19-,20-/m1/s1
|
|
| InChIKey |
VXFNKFSIMARUMG-YHUSEBDRSA-N
|
|
| Synonyms |
Conidiogenone B
|
|
| CAS | NA | |
| PubChem CID | 25223216 | |
| 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: | 286.5 | ALogp: | 5.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.844 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.614 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.914 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.099 | Plasma Protein Binding (PPB): | 90.76% |
| Volume Distribution (VD): | 1.006 | Fu: | 9.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.694 |
| CYP2C19-inhibitor: | 0.42 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.316 | CYP2C9-substrate: | 0.133 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.901 | CYP3A4-substrate: | 0.726 |
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ADMET: Excretion
| Clearance (CL): | 18.915 | Half-life (T1/2): | 0.123 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.567 |
| Drug-inuced Liver Injury (DILI): | 0.199 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.89 | Maximum Recommended Daily Dose: | 0.243 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.859 |
| Eye Corrosion: | 0.696 | Eye Irritation: | 0.07 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC005300 |  |
0.773 | D0L2LS |  |
0.298 | ||
| ENC002539 |  |
0.773 | D0Z1XD |  |
0.297 | ||
| ENC004125 |  |
0.706 | D0I2SD |  |
0.289 | ||
| ENC002546 |  |
0.706 | D04GJN |  |
0.289 | ||
| ENC002547 |  |
0.681 | D0F1UL |  |
0.287 | ||
| ENC002099 |  |
0.526 | D0H1QY |  |
0.284 | ||
| ENC003804 |  |
0.488 | D0P0HT |  |
0.277 | ||
| ENC003581 |  |
0.439 | D0U3GL |  |
0.269 | ||
| ENC003219 |  |
0.373 | D0D2TN |  |
0.262 | ||
| ENC002221 |  |
0.351 | D08IWD |  |
0.260 | ||