NPs Basic Information
|
Name |
Cerrenin C
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(3bS,6aR,7S,7aS)-3b,7-dihydroxy-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one
|
|
| SMILES |
CC1=C2[C@](CC1=O)([C@H]([C@@H]3[C@]2(CC(C3)(C)C)O)O)C
|
|
| InChI |
InChI=1S/C15H22O3/c1-8-10(16)6-14(4)11(8)15(18)7-13(2,3)5-9(15)12(14)17/h9,12,17-18H,5-7H2,1-4H3/t9-,12+,14+,15+/m1/s1
|
|
| InChIKey |
NSPUTKPKBSIVGV-JYBASQMISA-N
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|
| Synonyms |
Cerrenin C
|
|
| CAS | NA | |
| PubChem CID | 146684387 | |
| 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: | 250.33 | ALogp: | 0.9 |
| 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: | 0.694 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.888 | MDCK Permeability: | 0.00003030 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.637 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.815 | Plasma Protein Binding (PPB): | 65.44% |
| Volume Distribution (VD): | 0.418 | Fu: | 41.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.788 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.124 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.338 |
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ADMET: Excretion
| Clearance (CL): | 7.896 | Half-life (T1/2): | 0.226 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.594 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.233 |
| Skin Sensitization: | 0.819 | Carcinogencity: | 0.843 |
| Eye Corrosion: | 0.336 | Eye Irritation: | 0.095 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC004208 |  |
0.516 | D0L2LS |  |
0.273 | ||
| ENC002058 |  |
0.508 | D0Q6NZ |  |
0.270 | ||
| ENC005896 |  |
0.484 | D04GJN |  |
0.264 | ||
| ENC002919 |  |
0.403 | D0Z1XD |  |
0.256 | ||
| ENC004207 |  |
0.403 | D0P0HT |  |
0.253 | ||
| ENC005897 |  |
0.397 | D0H1QY |  |
0.246 | ||
| ENC002941 |  |
0.382 | D0IX6I |  |
0.242 | ||
| ENC004707 |  |
0.359 | D0KR5B |  |
0.242 | ||
| ENC004042 |  |
0.359 | D0D2TN |  |
0.237 | ||
| ENC002225 |  |
0.343 | D0I5DS |  |
0.237 | ||