NPs Basic Information
|
Name |
Phomoparagin C
|
| Molecular Formula | C28H35NO3 | |
| IUPAC Name* |
15-benzyl-11,13-dihydroxy-5,7,15-trimethyl-14-methylidene-17-azatetracyclo[10.7.0.01,16.03,10]nonadeca-2,4-dien-18-one
|
|
| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C=C2C=C(C)CC(C)CC(O)C2C3C1O
|
|
| InChI |
InChI=1S/C28H35NO3/c1-15-10-16(2)12-22(30)23-20(11-15)14-28-24(17(3)18(4)26(31)25(23)28)21(29-27(28)32)13-19-8-6-5-7-9-19/h5-9,11,14,16-17,21-26,30-31H,4,10,12-13H2,1-3H3,(H,29,32)/b15-11-/t16-,17-,21+,22-,23-,24+,25+,26-,28-/m1/s1
|
|
| InChIKey |
BASYGHALCGCYQB-MMKKTPGVSA-N
|
|
| 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: | 433.59 | ALogp: | 3.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 32 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.9 | MDCK Permeability: | 0.00008440 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.348 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.798 | Plasma Protein Binding (PPB): | 88.65% |
| Volume Distribution (VD): | 2.034 | Fu: | 8.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.295 |
| CYP2C19-inhibitor: | 0.648 | CYP2C19-substrate: | 0.758 |
| CYP2C9-inhibitor: | 0.355 | CYP2C9-substrate: | 0.575 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.349 |
| CYP3A4-inhibitor: | 0.878 | CYP3A4-substrate: | 0.764 |
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ADMET: Excretion
| Clearance (CL): | 10.386 | Half-life (T1/2): | 0.05 |
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ADMET: Toxicity
| hERG Blockers: | 0.163 | Human Hepatotoxicity (H-HT): | 0.252 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.981 | Maximum Recommended Daily Dose: | 0.9 |
| Skin Sensitization: | 0.619 | Carcinogencity: | 0.114 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC003937 |  |
0.667 | D0IN7I |  |
0.250 | ||
| ENC004540 |  |
0.664 | D0SP3D |  |
0.247 | ||
| ENC005759 |  |
0.621 | D09NNH |  |
0.247 | ||
| ENC006133 |  |
0.548 | D0V3ZA |  |
0.247 | ||
| ENC003955 |  |
0.521 | D06CWH |  |
0.245 | ||
| ENC003685 |  |
0.521 | D0NS6H |  |
0.241 | ||
| ENC003936 |  |
0.521 | D0UA0I |  |
0.239 | ||
| ENC004243 |  |
0.513 | D0I0DL |  |
0.234 | ||
| ENC004120 |  |
0.508 | D01TSI |  |
0.233 | ||
| ENC003956 |  |
0.504 | D05VQI |  |
0.231 | ||