NPs Basic Information
|
Name |
Emericellin A
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
(1R,3R,4R,7S,8S)-4-(hydroxymethyl)-1,7,8-trimethyltricyclo[5.4.0.03,8]undecan-4-ol
|
|
| SMILES |
C[C@]12CCC[C@@]3([C@]1(CC[C@@]([C@@H]3C2)(CO)O)C)C
|
|
| InChI |
InChI=1S/C15H26O2/c1-12-5-4-6-13(2)11(9-12)15(17,10-16)8-7-14(12,13)3/h11,16-17H,4-10H2,1-3H3/t11-,12-,13+,14+,15+/m1/s1
|
|
| InChIKey |
CRXRVQGQUWUBSB-MRLBHPIUSA-N
|
|
| Synonyms |
Emericellin A
|
|
| CAS | NA | |
| PubChem CID | 146684427 | |
| 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: | 238.37 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.645 | MDCK Permeability: | 0.00002190 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.107 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.399 | Plasma Protein Binding (PPB): | 88.15% |
| Volume Distribution (VD): | 1.126 | Fu: | 10.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.885 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.079 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.061 |
| CYP3A4-inhibitor: | 0.569 | CYP3A4-substrate: | 0.627 |
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ADMET: Excretion
| Clearance (CL): | 6.835 | Half-life (T1/2): | 0.496 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.294 |
| Eye Corrosion: | 0.91 | Eye Irritation: | 0.899 |
| Respiratory Toxicity: | 0.912 |
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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 | ||
| ENC004215 |  |
0.649 | D0L2LS |  |
0.276 | ||
| ENC003100 |  |
0.483 | D0Z1XD |  |
0.259 | ||
| ENC002907 |  |
0.408 | D0R7JT |  |
0.253 | ||
| ENC004718 |  |
0.408 | D0KR5B |  |
0.245 | ||
| ENC002918 |  |
0.403 | D0Q6NZ |  |
0.244 | ||
| ENC001322 |  |
0.391 | D0U3GL |  |
0.244 | ||
| ENC005747 |  |
0.363 | D07QKN |  |
0.238 | ||
| ENC002221 |  |
0.348 | D0IX6I |  |
0.232 | ||
| ENC002923 |  |
0.348 | D04GJN |  |
0.226 | ||
| ENC003051 |  |
0.338 | D0I2SD |  |
0.226 | ||