NPs Basic Information
|
Name |
asperbisabolane C
|
| Molecular Formula | C15H20O5 | |
| IUPAC Name* |
2-(4-hydroxy-4-methylpentyl)-2-methyl-1,3-benzodioxole-5-carboxylicacid
|
|
| SMILES |
CC(C)(O)CCCC1(C)Oc2ccc(C(=O)O)cc2O1
|
|
| InChI |
InChI=1S/C15H20O5/c1-14(2,18)7-4-8-15(3)19-11-6-5-10(13(16)17)9-12(11)20-15/h5-6,9,18H,4,7-8H2,1-3H3,(H,16,17)/t15-/m1/s1
|
|
| InChIKey |
PXNHIPNJYLLDLW-OAHLLOKOSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 280.32 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.861 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.869 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.456 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.125 | Plasma Protein Binding (PPB): | 82.15% |
| Volume Distribution (VD): | 0.264 | Fu: | 17.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.528 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.09 | CYP2C9-substrate: | 0.207 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.121 |
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ADMET: Excretion
| Clearance (CL): | 7.63 | Half-life (T1/2): | 0.872 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.311 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.063 | Carcinogencity: | 0.234 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.259 |
| Respiratory Toxicity: | 0.006 |
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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 | ||
| ENC005620 |  |
0.790 | D05VIX |  |
0.325 | ||
| ENC005619 |  |
0.635 | D02XSA |  |
0.263 | ||
| ENC002565 |  |
0.493 | D0BA6T |  |
0.257 | ||
| ENC002383 |  |
0.493 | D0Y6KO |  |
0.250 | ||
| ENC005625 |  |
0.486 | D0L7FM |  |
0.250 | ||
| ENC003717 |  |
0.444 | D0P7JZ |  |
0.247 | ||
| ENC003401 |  |
0.444 | D0M4XY |  |
0.244 | ||
| ENC003153 |  |
0.426 | D06YPU |  |
0.240 | ||
| ENC002564 |  |
0.425 | D01WJL |  |
0.239 | ||
| ENC002688 |  |
0.405 | D0C4YC |  |
0.239 | ||