NPs Basic Information
|
Name |
phomopchalasin C8
|
| Molecular Formula | C29H39NO4 | |
| IUPAC Name* |
16-benzyl-2,12-dihydroxy-5-methoxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-18-one
|
|
| SMILES |
COC1(C)C=CC(O)C23C(=O)NC(Cc4ccccc4)C2C(C)=C(C)C(O)C3C=CCC(C)C1
|
|
| InChI |
InChI=1S/C29H39NO4/c1-18-10-9-13-22-26(32)20(3)19(2)25-23(16-21-11-7-6-8-12-21)30-27(33)29(22,25)24(31)14-15-28(4,17-18)34-5/h6-9,11-15,18,22-26,31-32H,10,16-17H2,1-5H3,(H,30,33)/b13-9+,15-14+/t18-,22-,23-,24+,25-,26+,28-,29+/m0/s1
|
|
| InChIKey |
OWQWZODRDDSDPD-JVRAPQKOSA-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: | 465.63 | ALogp: | 4.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.57 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.925 | MDCK Permeability: | 0.00007020 |
| Pgp-inhibitor: | 0.526 | Pgp-substrate: | 0.906 |
| Human Intestinal Absorption (HIA): | 0.125 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.033 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 95.96% |
| Volume Distribution (VD): | 1.949 | Fu: | 3.21% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.529 |
| CYP2C19-inhibitor: | 0.228 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.31 | CYP2C9-substrate: | 0.363 |
| CYP2D6-inhibitor: | 0.101 | CYP2D6-substrate: | 0.586 |
| CYP3A4-inhibitor: | 0.911 | CYP3A4-substrate: | 0.612 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.026 | Half-life (T1/2): | 0.03 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.346 | Maximum Recommended Daily Dose: | 0.397 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.825 |
——————————————————————————————————————————
*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 | ||
| ENC003169 |  |
0.850 | D06CWH |  |
0.270 | ||
| ENC005130 |  |
0.760 | D0IN7I |  |
0.250 | ||
| ENC004368 |  |
0.760 | D0SP3D |  |
0.247 | ||
| ENC004544 |  |
0.757 | D0V3ZA |  |
0.247 | ||
| ENC004918 |  |
0.757 | D0I0DL |  |
0.244 | ||
| ENC002763 |  |
0.739 | D05VQI |  |
0.242 | ||
| ENC005129 |  |
0.710 | D09NNH |  |
0.240 | ||
| ENC004463 |  |
0.653 | D01TSI |  |
0.240 | ||
| ENC002174 |  |
0.649 | D0D7KC |  |
0.240 | ||
| ENC004243 |  |
0.637 | D0NS6H |  |
0.232 | ||