NPs Basic Information
|
Name |
Conidiogenone I
|
| Molecular Formula | C20H32O3 | |
| IUPAC Name* |
(1R,2R,3R,6R,9S,10S,11S,14R)-3-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[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(CC[C@]([C@H]4[C@@H]3CC2)(C)CO)C)C)O
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|
| InChI |
InChI=1S/C20H32O3/c1-12-14(22)9-15(23)19(4)6-5-13-16-17(2,10-20(12,13)19)7-8-18(16,3)11-21/h12-14,16,21-22H,5-11H2,1-4H3/t12-,13-,14+,16-,17+,18+,19-,20-/m0/s1
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|
| InChIKey |
OSAXTPCZBXLUPQ-BQRZXHGPSA-N
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|
| Synonyms |
Conidiogenone I; CHEMBL4209351
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|
| CAS | NA | |
| PubChem CID | 139588589 | |
| ChEMBL ID | CHEMBL4209351 |
*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: | 3.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.769 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.766 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.428 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.873 | Plasma Protein Binding (PPB): | 73.73% |
| Volume Distribution (VD): | 0.662 | Fu: | 18.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.645 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.894 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.114 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.903 | CYP3A4-substrate: | 0.529 |
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ADMET: Excretion
| Clearance (CL): | 6.6 | Half-life (T1/2): | 0.711 |
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ADMET: Toxicity
| hERG Blockers: | 0.204 | Human Hepatotoxicity (H-HT): | 0.269 |
| Drug-inuced Liver Injury (DILI): | 0.144 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.116 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.651 | Carcinogencity: | 0.235 |
| Eye Corrosion: | 0.256 | Eye Irritation: | 0.433 |
| Respiratory Toxicity: | 0.962 |
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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 |  |
0.649 | D0L2LS |  |
0.323 | ||
| ENC002539 |  |
0.649 | D0H1QY |  |
0.319 | ||
| ENC003581 |  |
0.618 | D0U3GL |  |
0.309 | ||
| ENC002099 |  |
0.532 | D0Q6NZ |  |
0.306 | ||
| ENC002545 |  |
0.488 | D0KR5B |  |
0.304 | ||
| ENC002546 |  |
0.440 | D0K0EK |  |
0.301 | ||
| ENC002547 |  |
0.424 | D0I2SD |  |
0.300 | ||
| ENC004125 |  |
0.407 | D0R7JT |  |
0.298 | ||
| ENC003219 |  |
0.368 | D0Z1XD |  |
0.295 | ||
| ENC004410 |  |
0.360 | D04DJN |  |
0.287 | ||