NPs Basic Information
|
Name |
Emericellene B
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| Molecular Formula | C25H38O3 | |
| 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-carboxylic acid
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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)O)CC1)/C
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| InChI |
InChI=1S/C25H38O3/c1-18(2)7-6-15-25(23(26)27)21-12-10-19(3)8-5-9-20(4)11-13-22(25)24(16-14-21)17-28-24/h7,9-10,21-22H,5-6,8,11-17H2,1-4H3,(H,26,27)/b19-10+,20-9+/t21-,22-,24+,25-/m0/s1
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| InChIKey |
OWVLOVXPEXDJOR-DFICHUKNSA-N
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| Synonyms |
Emericellene B
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|
| CAS | NA | |
| PubChem CID | 139588257 | |
| 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: | 5.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.448 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.215 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0.953 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.619 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.075 | Plasma Protein Binding (PPB): | 96.72% |
| Volume Distribution (VD): | 1.054 | Fu: | 4.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.138 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.775 |
| CYP2C9-inhibitor: | 0.405 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.121 |
| CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.078 |
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ADMET: Excretion
| Clearance (CL): | 4.657 | Half-life (T1/2): | 0.17 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.828 |
| Drug-inuced Liver Injury (DILI): | 0.007 | AMES Toxicity: | 0 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.215 |
| Skin Sensitization: | 0.968 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.127 | Eye Irritation: | 0.357 |
| Respiratory Toxicity: | 0.911 |
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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 | ||
| ENC003698 |  |
0.767 | D02CNR |  |
0.252 | ||
| ENC003731 |  |
0.674 | D0X7XG |  |
0.239 | ||
| ENC003655 |  |
0.674 | D04GJN |  |
0.239 | ||
| ENC003799 |  |
0.621 | D0V2JK |  |
0.238 | ||
| ENC003150 |  |
0.409 | D0B4RU |  |
0.237 | ||
| ENC003502 |  |
0.370 | D07BSQ |  |
0.237 | ||
| ENC001455 |  |
0.348 | D08TEJ |  |
0.236 | ||
| ENC001812 |  |
0.347 | D02CJX |  |
0.236 | ||
| ENC001981 |  |
0.341 | D0FG6M |  |
0.235 | ||
| ENC001827 |  |
0.326 | D00AEQ |  |
0.235 | ||