NPs Basic Information
|
Name |
conidiogenone D
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
|
|
| SMILES |
CC1C=CC(=O)C2(C)CCC3C4C(C)(CO)CCC4(C)CC132
|
|
| 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-OXAGVOFNSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 302.46 | ALogp: | 4.0 |
| 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.862 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.148 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.087 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.923 | Plasma Protein Binding (PPB): | 89.24% |
| Volume Distribution (VD): | 0.943 | Fu: | 11.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.763 |
| CYP2C19-inhibitor: | 0.108 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.124 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.197 |
| CYP3A4-inhibitor: | 0.815 | CYP3A4-substrate: | 0.752 |
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ADMET: Excretion
| Clearance (CL): | 15.223 | Half-life (T1/2): | 0.258 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.333 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.45 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.021 | Carcinogencity: | 0.535 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.034 |
| Respiratory Toxicity: | 0.905 |
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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 | ||
| ENC005297 |  |
1.000 | D0L2LS |  |
0.302 | ||
| ENC005298 |  |
1.000 | D0Z1XD |  |
0.301 | ||
| ENC004319 |  |
0.736 | D0I2SD |  |
0.293 | ||
| ENC002729 |  |
0.587 | D04GJN |  |
0.293 | ||
| ENC003356 |  |
0.582 | D0P0HT |  |
0.282 | ||
| ENC003113 |  |
0.570 | D08PIQ |  |
0.279 | ||
| ENC005358 |  |
0.558 | D0R7JT |  |
0.279 | ||
| ENC003410 |  |
0.555 | D0F1UL |  |
0.278 | ||
| ENC005357 |  |
0.520 | D0U3GL |  |
0.274 | ||
| ENC002452 |  |
0.495 | D0D1SG |  |
0.272 | ||