NPs Basic Information
|
Name |
Cerrenin A
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(1R,2R,6S,7S,8R,10S)-7,10-dihydroxy-1,4,4,8-tetramethyltricyclo[6.2.1.02,6]undecan-11-one
|
|
| SMILES |
C[C@]12C[C@@H]([C@](C1=O)([C@@H]3CC(C[C@@H]3[C@@H]2O)(C)C)C)O
|
|
| InChI |
InChI=1S/C15H24O3/c1-13(2)5-8-9(6-13)15(4)10(16)7-14(3,11(8)17)12(15)18/h8-11,16-17H,5-7H2,1-4H3/t8-,9+,10-,11-,14+,15+/m0/s1
|
|
| InChIKey |
KNDGYWOXFQUNLC-DRZUPDRUSA-N
|
|
| Synonyms |
Cerrenin A
|
|
| CAS | NA | |
| PubChem CID | 146684385 | |
| 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: | 252.35 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00002550 |
| Pgp-inhibitor: | 0.204 | Pgp-substrate: | 0.675 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.257 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 66.60% |
| Volume Distribution (VD): | 0.744 | Fu: | 41.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.516 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.884 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.367 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.338 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.335 |
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ADMET: Excretion
| Clearance (CL): | 8.061 | Half-life (T1/2): | 0.796 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.066 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.592 |
| Skin Sensitization: | 0.534 | Carcinogencity: | 0.732 |
| Eye Corrosion: | 0.679 | Eye Irritation: | 0.242 |
| Respiratory Toxicity: | 0.922 |
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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 | ||
| ENC005896 |  |
0.460 | D0L2LS |  |
0.273 | ||
| ENC002058 |  |
0.460 | D0Y2YP |  |
0.272 | ||
| ENC005897 |  |
0.439 | D0P0HT |  |
0.266 | ||
| ENC005898 |  |
0.420 | D02JNM |  |
0.265 | ||
| ENC004209 |  |
0.403 | D04SFH |  |
0.264 | ||
| ENC004208 |  |
0.403 | D0D2TN |  |
0.263 | ||
| ENC002145 |  |
0.397 | D06XMU |  |
0.262 | ||
| ENC003581 |  |
0.350 | D0U3GL |  |
0.256 | ||
| ENC004899 |  |
0.342 | D0Z1XD |  |
0.256 | ||
| ENC002346 |  |
0.333 | D0Q6NZ |  |
0.256 | ||