NPs Basic Information
|
Name |
Emericellene A
|
| Molecular Formula | C25H38O2 | |
| IUPAC Name* |
(1R,3E,7E,11R,12S,15S)-4,8-dimethyl-15-(4-methylpent-3-enyl)spiro[bicyclo[9.3.1]pentadeca-3,7-diene-12,2'-oxirane]-15-carbaldehyde
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|
| SMILES |
C/C/1=C\CC/C(=C/C[C@H]2CC[C@@]3(CO3)[C@@H]([C@@]2(CCC=C(C)C)C=O)CC1)/C
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|
| InChI |
InChI=1S/C25H38O2/c1-19(2)7-6-15-24(17-26)22-12-10-20(3)8-5-9-21(4)11-13-23(24)25(16-14-22)18-27-25/h7,9-10,17,22-23H,5-6,8,11-16,18H2,1-4H3/b20-10+,21-9+/t22-,23+,24-,25+/m0/s1
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|
| InChIKey |
CFTIGVMTUOJNLU-MPEFEAGKSA-N
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|
| Synonyms |
Emericellene A
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|
| CAS | NA | |
| PubChem CID | 139586459 | |
| 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: | 370.6 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 29.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.32 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.616 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.609 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.649 | Plasma Protein Binding (PPB): | 92.73% |
| Volume Distribution (VD): | 1.817 | Fu: | 3.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.223 | CYP2C19-substrate: | 0.577 |
| CYP2C9-inhibitor: | 0.154 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.93 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.887 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 8.925 | Half-life (T1/2): | 0.085 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.822 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.654 |
| Skin Sensitization: | 0.983 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.511 | Eye Irritation: | 0.588 |
| 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 | ||
| ENC003782 |  |
0.767 | D07BSQ |  |
0.230 | ||
| ENC003731 |  |
0.567 | D02CNR |  |
0.226 | ||
| ENC003655 |  |
0.567 | D0F2AK |  |
0.224 | ||
| ENC003799 |  |
0.505 | D03VFL |  |
0.224 | ||
| ENC003150 |  |
0.402 | D04GJN |  |
0.222 | ||
| ENC003502 |  |
0.364 | D0V2JK |  |
0.221 | ||
| ENC001455 |  |
0.341 | D00AEQ |  |
0.220 | ||
| ENC002652 |  |
0.333 | D02CJX |  |
0.220 | ||
| ENC001827 |  |
0.333 | D0B4RU |  |
0.219 | ||
| ENC000770 |  |
0.333 | D0K0EK |  |
0.218 | ||