NPs Basic Information
|
Name |
Conidiogenone C
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
(1R,2R,6S,9R,10R,11R,14S)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[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(CC[C@@]([C@@H]4[C@H]3CC2)(C)CO)C)C
|
|
| InChI |
InChI=1S/C20H30O2/c1-13-5-6-15(22)19(4)8-7-14-16-17(2,11-20(13,14)19)9-10-18(16,3)12-21/h5-6,13-14,16,21H,7-12H2,1-4H3/t13-,14-,16-,17+,18+,19-,20-/m1/s1
|
|
| InChIKey |
WXDDMOJVZBYBSW-QAJMTZOZSA-N
|
|
| Synonyms |
Conidiogenone C; CHEMBL4214260
|
|
| CAS | NA | |
| PubChem CID | 25194901 | |
| ChEMBL ID | CHEMBL4214260 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 302.5 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.767 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.005 | MDCK Permeability: | 0.00000863 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.223 |
| 30% Bioavailability (F30%): | 0.978 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.245 | Plasma Protein Binding (PPB): | 85.79% |
| Volume Distribution (VD): | 0.784 | Fu: | 10.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.819 |
| CYP2C19-inhibitor: | 0.082 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.131 | CYP2C9-substrate: | 0.065 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.055 |
| CYP3A4-inhibitor: | 0.926 | CYP3A4-substrate: | 0.8 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.507 | Half-life (T1/2): | 0.573 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.558 |
| Drug-inuced Liver Injury (DILI): | 0.126 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.554 | Maximum Recommended Daily Dose: | 0.142 |
| Skin Sensitization: | 0.06 | Carcinogencity: | 0.689 |
| Eye Corrosion: | 0.28 | Eye Irritation: | 0.156 |
| Respiratory Toxicity: | 0.966 |
——————————————————————————————————————————
*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 |  |
1.000 | D0L2LS |  |
0.302 | ||
| ENC002545 |  |
0.773 | D0Z1XD |  |
0.301 | ||
| ENC002546 |  |
0.653 | D0I2SD |  |
0.293 | ||
| ENC003804 |  |
0.649 | D04GJN |  |
0.293 | ||
| ENC004125 |  |
0.630 | D0P0HT |  |
0.282 | ||
| ENC002547 |  |
0.566 | D08PIQ |  |
0.279 | ||
| ENC002099 |  |
0.417 | D0R7JT |  |
0.279 | ||
| ENC003581 |  |
0.391 | D0F1UL |  |
0.278 | ||
| ENC003219 |  |
0.345 | D0U3GL |  |
0.274 | ||
| ENC004409 |  |
0.322 | D0D1SG |  |
0.272 | ||