NPs Basic Information
|
Name |
Silphiperfol-5-en-3-ol B
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
(1S,5R,6R,8R,9S)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-3-en-6-ol
|
|
| SMILES |
C[C@H]1CC[C@@]23[C@@H]1C[C@H]([C@@]2(C=C(C3C)C)C)O
|
|
| InChI |
InChI=1S/C15H24O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-13,16H,5-7H2,1-4H3/t9-,11?,12+,13+,14-,15+/m0/s1
|
|
| InChIKey |
KACKPLUHPMMFBK-BZUNZJMGSA-N
|
|
| Synonyms |
Silphiperfol-5-en-3-ol B; Q67880097
|
|
| CAS | NA | |
| PubChem CID | 91747332 | |
| 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: | 220.35 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.608 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.692 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.286 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.563 |
| 30% Bioavailability (F30%): | 0.95 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.337 | Plasma Protein Binding (PPB): | 88.33% |
| Volume Distribution (VD): | 1.186 | Fu: | 11.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.284 | CYP1A2-substrate: | 0.451 |
| CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.323 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.444 |
| CYP3A4-inhibitor: | 0.491 | CYP3A4-substrate: | 0.437 |
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ADMET: Excretion
| Clearance (CL): | 11.809 | Half-life (T1/2): | 0.285 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.36 |
| Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.923 | Maximum Recommended Daily Dose: | 0.373 |
| Skin Sensitization: | 0.846 | Carcinogencity: | 0.185 |
| Eye Corrosion: | 0.913 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC003074 |  |
0.365 | D0N6FH |  |
0.286 | ||
| ENC005929 |  |
0.354 | D0S3WH |  |
0.269 | ||
| ENC005930 |  |
0.354 | D0P0HT |  |
0.264 | ||
| ENC003103 |  |
0.344 | D04SFH |  |
0.261 | ||
| ENC006100 |  |
0.333 | D0Y5ZA |  |
0.250 | ||
| ENC003215 |  |
0.333 | D0CZ1Q |  |
0.247 | ||
| ENC003142 |  |
0.323 | D0I2SD |  |
0.247 | ||
| ENC004620 |  |
0.313 | D06XMU |  |
0.244 | ||
| ENC004617 |  |
0.313 | D04CSZ |  |
0.241 | ||
| ENC000535 |  |
0.313 | D0W2EK |  |
0.234 | ||