NPs Basic Information
|
Name |
16-Desacetylfusidic acid
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| Molecular Formula | C29H46O5 | |
| IUPAC Name* |
6-methyl-2-(3,11,16-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)hept-5-enoicacid
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| SMILES |
CC(C)=CCCC(C(=O)O)=C1C(O)CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C
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|
| InChI |
InChI=1S/C29H46O5/c1-16(2)8-7-9-18(26(33)34)24-20-14-22(31)25-27(4)12-11-21(30)17(3)19(27)10-13-28(25,5)29(20,6)15-23(24)32/h8,17,19-23,25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b24-18-/t17-,19-,20-,21+,22+,23-,25-,27-,28-,29-/m0/s1
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| InChIKey |
ZYPQPWJLUKNCQX-OHXMNYGTSA-N
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|
| Synonyms |
NA
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|
| 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: | 474.68 | ALogp: | 5.1 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.322 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.208 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.615 | 20% Bioavailability (F20%): | 0.11 |
| 30% Bioavailability (F30%): | 0.501 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.912 | Plasma Protein Binding (PPB): | 96.80% |
| Volume Distribution (VD): | 0.664 | Fu: | 3.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.577 |
| CYP2C19-inhibitor: | 0.006 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.073 |
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ADMET: Excretion
| Clearance (CL): | 23.552 | Half-life (T1/2): | 0.122 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.59 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.815 | Maximum Recommended Daily Dose: | 0.166 |
| Skin Sensitization: | 0.043 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.163 |
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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 | ||
| ENC001478 |  |
0.810 | D0X7XG |  |
0.810 | ||
| ENC005284 |  |
0.633 | D03ZTE |  |
0.333 | ||
| ENC002152 |  |
0.460 | D0G3SH |  |
0.333 | ||
| ENC003780 |  |
0.401 | D0OR2L |  |
0.328 | ||
| ENC005285 |  |
0.400 | D0M4WA |  |
0.321 | ||
| ENC002467 |  |
0.399 | D04SFH |  |
0.293 | ||
| ENC005155 |  |
0.397 | D0I2SD |  |
0.282 | ||
| ENC003848 |  |
0.390 | D00VZZ |  |
0.281 | ||
| ENC001918 |  |
0.370 | D0KR5B |  |
0.276 | ||
| ENC002246 |  |
0.361 | D08PIQ |  |
0.271 | ||