NPs Basic Information
|
Name |
Cerrenin B
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(1S,3bS,6aR,7S,7aS)-3b,7-dihydroxy-1,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one
|
|
| SMILES |
C[C@@H]1C(=O)C=C2[C@]1([C@H]([C@@H]3[C@]2(CC(C3)(C)C)O)O)C
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|
| InChI |
InChI=1S/C15H22O3/c1-8-10(16)5-11-14(8,4)12(17)9-6-13(2,3)7-15(9,11)18/h5,8-9,12,17-18H,6-7H2,1-4H3/t8-,9-,12+,14+,15+/m1/s1
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|
| InChIKey |
PHZRVCXTBKNJFU-NHYBKEFLSA-N
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|
| Synonyms |
Cerrenin B
|
|
| CAS | NA | |
| PubChem CID | 146684386 | |
| 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: | 1.1 |
| 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: | 0.693 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00003790 |
| Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0.429 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.923 | Plasma Protein Binding (PPB): | 69.59% |
| Volume Distribution (VD): | 1.203 | Fu: | 29.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.908 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.813 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.108 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.41 |
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ADMET: Excretion
| Clearance (CL): | 7.172 | Half-life (T1/2): | 0.311 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.367 |
| Drug-inuced Liver Injury (DILI): | 0.064 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.829 | Maximum Recommended Daily Dose: | 0.308 |
| Skin Sensitization: | 0.809 | Carcinogencity: | 0.91 |
| Eye Corrosion: | 0.309 | Eye Irritation: | 0.105 |
| Respiratory Toxicity: | 0.982 |
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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 | ||
| ENC004209 |  |
0.516 | D0L2LS |  |
0.302 | ||
| ENC004207 |  |
0.403 | D0P0HT |  |
0.293 | ||
| ENC005896 |  |
0.353 | D0D2TN |  |
0.277 | ||
| ENC003242 |  |
0.347 | D08PIQ |  |
0.277 | ||
| ENC000949 |  |
0.343 | D03IKT |  |
0.271 | ||
| ENC002145 |  |
0.338 | D0FL5V |  |
0.271 | ||
| ENC005897 |  |
0.338 | D0IT2G |  |
0.271 | ||
| ENC002058 |  |
0.333 | D07DVK |  |
0.271 | ||
| ENC005898 |  |
0.324 | D0CW1P |  |
0.271 | ||
| ENC004966 |  |
0.311 | D0F1EX |  |
0.271 | ||