NPs Basic Information
|
Name |
Radianspene B
|
| Molecular Formula | C22H32O5 | |
| IUPAC Name* |
[(1S,2R,3R,3aR,5aR)-2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate
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|
| SMILES |
CC(C)[C@H]1[C@H]([C@H](C2=CC3=C(C(=O)CC[C@]3(CC[C@]12C)C)CO)OC(=O)C)O
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|
| InChI |
InChI=1S/C22H32O5/c1-12(2)18-19(26)20(27-13(3)24)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,23,26H,6-9,11H2,1-5H3/t18-,19+,20-,21-,22-/m0/s1
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|
| InChIKey |
RMTWHDQPUKBGIN-WIYBCGNWSA-N
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|
| Synonyms |
Radianspene B
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|
| CAS | NA | |
| PubChem CID | 101585005 | |
| 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: | 376.5 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.733 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.765 | MDCK Permeability: | 0.00002620 |
| Pgp-inhibitor: | 0.928 | Pgp-substrate: | 0.48 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.192 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 81.48% |
| Volume Distribution (VD): | 0.97 | Fu: | 21.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.092 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.815 |
| CYP2C9-inhibitor: | 0.067 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.056 |
| CYP3A4-inhibitor: | 0.187 | CYP3A4-substrate: | 0.657 |
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ADMET: Excretion
| Clearance (CL): | 3.303 | Half-life (T1/2): | 0.855 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.132 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.318 | Maximum Recommended Daily Dose: | 0.09 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.133 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.058 |
| Respiratory Toxicity: | 0.723 |
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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 | ||
| ENC005920 |  |
0.385 | D04GJN |  |
0.296 | ||
| ENC004664 |  |
0.337 | D0I2SD |  |
0.296 | ||
| ENC005919 |  |
0.313 | D04SFH |  |
0.284 | ||
| ENC006039 |  |
0.308 | D01CKY |  |
0.282 | ||
| ENC004997 |  |
0.300 | D0X4RS |  |
0.280 | ||
| ENC002386 |  |
0.297 | D0KR5B |  |
0.277 | ||
| ENC005756 |  |
0.294 | D0IX6I |  |
0.277 | ||
| ENC002941 |  |
0.293 | D02CNR |  |
0.274 | ||
| ENC004252 |  |
0.292 | D04ATM |  |
0.270 | ||
| ENC002012 |  |
0.291 | D0Y2YP |  |
0.268 | ||