NPs Basic Information
|
Name |
Conidiogenone F
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
(1R,2R,6S,9R,10R,12R,14R)-12-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
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|
| SMILES |
C[C@@H]1C=CC(=O)[C@@]2([C@]13C[C@@]4(C[C@H](C([C@@H]4[C@H]3CC2)(C)C)O)C)C
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|
| InChI |
InChI=1S/C20H30O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)15(22)10-18(16,4)11-20(12,13)19/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15-,16+,18+,19-,20-/m1/s1
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| InChIKey |
CNXNDDAYXSUMQT-SZBDGJFISA-N
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|
| Synonyms |
Conidiogenone F
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|
| CAS | NA | |
| PubChem CID | 25223313 | |
| 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: | 302.5 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.709 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.91 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.055 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.258 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.133 | Plasma Protein Binding (PPB): | 87.47% |
| Volume Distribution (VD): | 1.062 | Fu: | 13.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.413 |
| CYP2C19-inhibitor: | 0.294 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.348 | CYP2C9-substrate: | 0.276 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.833 | CYP3A4-substrate: | 0.669 |
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ADMET: Excretion
| Clearance (CL): | 9.523 | Half-life (T1/2): | 0.361 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.453 |
| Drug-inuced Liver Injury (DILI): | 0.067 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.948 | Maximum Recommended Daily Dose: | 0.885 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.437 | Eye Irritation: | 0.468 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC002545 |  |
0.706 | D0P0HT |  |
0.337 | ||
| ENC004125 |  |
0.686 | D0L2LS |  |
0.319 | ||
| ENC005300 |  |
0.653 | D0D2TN |  |
0.307 | ||
| ENC002539 |  |
0.653 | D08PIQ |  |
0.294 | ||
| ENC002547 |  |
0.616 | D07DVK |  |
0.288 | ||
| ENC003581 |  |
0.481 | D0CW1P |  |
0.288 | ||
| ENC003804 |  |
0.440 | D03HYX |  |
0.288 | ||
| ENC002099 |  |
0.422 | D0FL5V |  |
0.288 | ||
| ENC003219 |  |
0.365 | D0IT2G |  |
0.288 | ||
| ENC004409 |  |
0.326 | D06IIB |  |
0.288 | ||