NPs Basic Information
|
Name |
phomopchalasin C6
|
| Molecular Formula | C28H37NO4 | |
| IUPAC Name* |
16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-12,18-dione
|
|
| SMILES |
CC1CC=CC2C(=O)C(C)C(C)C3C(Cc4ccccc4)NC(=O)C23C(O)C=CC(C)(O)C1
|
|
| InChI |
InChI=1S/C28H37NO4/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/h5-8,10-14,17-19,21-24,30,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,19+,21-,22-,23+,24-,27-,28+/m0/s1
|
|
| InChIKey |
BVZGNVUHWMGIOI-GKDAOKMESA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 451.61 | ALogp: | 3.5 |
| 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: | 0.588 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00014430 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 94.39% |
| Volume Distribution (VD): | 1.741 | Fu: | 4.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.489 |
| CYP2C19-inhibitor: | 0.254 | CYP2C19-substrate: | 0.788 |
| CYP2C9-inhibitor: | 0.227 | CYP2C9-substrate: | 0.336 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.939 | CYP3A4-substrate: | 0.552 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.015 | Half-life (T1/2): | 0.06 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.799 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.899 | Maximum Recommended Daily Dose: | 0.586 |
| Skin Sensitization: | 0.044 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.933 |
——————————————————————————————————————————
*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 |  |
0.733 | D06CWH |  |
0.275 | ||
| ENC003170 |  |
0.704 | D0V3ZA |  |
0.266 | ||
| ENC005131 |  |
0.673 | D0SP3D |  |
0.266 | ||
| ENC003169 |  |
0.670 | D01TSI |  |
0.259 | ||
| ENC005133 |  |
0.670 | D09NNH |  |
0.259 | ||
| ENC004468 |  |
0.667 | D0D7KC |  |
0.254 | ||
| ENC004918 |  |
0.652 | D0W7RJ |  |
0.252 | ||
| ENC004544 |  |
0.652 | D0I0DL |  |
0.250 | ||
| ENC005761 |  |
0.640 | D0Z9NZ |  |
0.248 | ||
| ENC001922 |  |
0.635 | D0R1BD |  |
0.242 | ||