NPs Basic Information
|
Name |
fragiformin B
|
| Molecular Formula | C28H35NO4 | |
| IUPAC Name* |
16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
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|
| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(=O)C=CC(C)(O)CC(C)CC=CC3C1O
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|
| InChI |
InChI=1S/C28H35NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-22,24-25,31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,24-,25+,27-,28+/m0/s1
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|
| InChIKey |
NVBACLQLVNIJSN-ZJJDTLEMSA-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: | 449.59 | ALogp: | 3.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.468 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.831 | MDCK Permeability: | 0.00012586 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.925 | Plasma Protein Binding (PPB): | 88.94% |
| Volume Distribution (VD): | 1.722 | Fu: | 9.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.365 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.793 |
| CYP2C9-inhibitor: | 0.117 | CYP2C9-substrate: | 0.364 |
| CYP2D6-inhibitor: | 0.183 | CYP2D6-substrate: | 0.06 |
| CYP3A4-inhibitor: | 0.923 | CYP3A4-substrate: | 0.743 |
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ADMET: Excretion
| Clearance (CL): | 10.938 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.14 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.922 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.319 | Carcinogencity: | 0.715 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.939 |
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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 | ||
| ENC004243 |  |
0.750 | D06CWH |  |
0.284 | ||
| ENC004468 |  |
0.712 | D0V3ZA |  |
0.274 | ||
| ENC003685 |  |
0.682 | D0SP3D |  |
0.273 | ||
| ENC004544 |  |
0.667 | D01TSI |  |
0.266 | ||
| ENC004918 |  |
0.667 | D09NNH |  |
0.266 | ||
| ENC005132 |  |
0.640 | D0D7KC |  |
0.254 | ||
| ENC002174 |  |
0.637 | D0I0DL |  |
0.250 | ||
| ENC006133 |  |
0.622 | D0Z9NZ |  |
0.248 | ||
| ENC004026 |  |
0.613 | D0W7RJ |  |
0.242 | ||
| ENC003169 |  |
0.611 | D0R1BD |  |
0.242 | ||