NPs Basic Information
|
Name |
Emericellene E
|
| Molecular Formula | C25H38O3 | |
| IUPAC Name* |
(1R,3E,7E,11S,12S,15S)-12-formyl-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7-diene-15-carboxylic acid
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| SMILES |
C/C/1=C\CC/C(=C/C[C@H]2CC[C@@H]([C@@H]([C@@]2(CCC=C(C)C)C(=O)O)CC1)C=O)/C
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| InChI |
InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,17,21-23H,5-6,8,11-16H2,1-4H3,(H,27,28)/b19-10+,20-9+/t21-,22+,23+,25+/m1/s1
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| InChIKey |
HGOFRFROKBOJJV-IZXKFPOBSA-N
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| Synonyms |
Emericellene E
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|
| CAS | NA | |
| PubChem CID | 139587224 | |
| 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: | 386.6 | ALogp: | 5.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.436 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.072 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.637 | 20% Bioavailability (F20%): | 0.249 |
| 30% Bioavailability (F30%): | 0.227 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.569 | Plasma Protein Binding (PPB): | 92.31% |
| Volume Distribution (VD): | 1.901 | Fu: | 3.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.47 |
| CYP2C9-inhibitor: | 0.281 | CYP2C9-substrate: | 0.966 |
| CYP2D6-inhibitor: | 0.323 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.373 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 2.708 | Half-life (T1/2): | 0.297 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.778 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.423 |
| Skin Sensitization: | 0.989 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.969 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
 |
D0V2JK |  |
0.258 | ||||
|
D02CNR |  |
0.252 | ||||
|
D04GJN |  |
0.250 | ||||
|
D0X7XG |  |
0.248 | ||||
|
D07BSQ |  |
0.248 | ||||
|
D08TEJ |  |
0.246 | ||||
|
D02CJX |  |
0.246 | ||||
|
D00AEQ |  |
0.244 | ||||
|
D0I1LH |  |
0.242 | ||||
|
D0I2SD |  |
0.239 | ||||