NPs Basic Information
|
Name |
phomopchalasin C5
|
| Molecular Formula | C28H39NO5 | |
| IUPAC Name* |
16-benzyl-2,5,12,14-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
|
|
| SMILES |
CC1CC=CC2C(O)C(C)C(C)(O)C3C(Cc4ccccc4)NC(=O)C23C(O)C=CC(C)(O)C1
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|
| InChI |
InChI=1S/C28H39NO5/c1-17-9-8-12-20-23(31)18(2)27(4,34)24-21(15-19-10-6-5-7-11-19)29-25(32)28(20,24)22(30)13-14-26(3,33)16-17/h5-8,10-14,17-18,20-24,30-31,33-34H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,20-,21-,22+,23+,24+,26-,27-,28+/m0/s1
|
|
| InChIKey |
IWNYMETYLRNJJP-OBVCYBSZSA-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: | 469.62 | ALogp: | 2.4 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.428 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.052 | MDCK Permeability: | 0.00015684 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.352 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 86.60% |
| Volume Distribution (VD): | 1.524 | Fu: | 20.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.245 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.796 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.717 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.149 |
| CYP3A4-inhibitor: | 0.766 | CYP3A4-substrate: | 0.374 |
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ADMET: Excretion
| Clearance (CL): | 5.422 | Half-life (T1/2): | 0.046 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.497 | Maximum Recommended Daily Dose: | 0.433 |
| Skin Sensitization: | 0.025 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.715 |
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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 | ||
| ENC003170 |  |
0.824 | D06CWH |  |
0.272 | ||
| ENC005133 |  |
0.732 | D05VQI |  |
0.244 | ||
| ENC004243 |  |
0.720 | D0SP3D |  |
0.242 | ||
| ENC003169 |  |
0.704 | D0V3ZA |  |
0.241 | ||
| ENC002261 |  |
0.687 | D0R1BD |  |
0.238 | ||
| ENC003653 |  |
0.687 | D0I0DL |  |
0.237 | ||
| ENC005132 |  |
0.673 | D03IKT |  |
0.235 | ||
| ENC004544 |  |
0.626 | D0F1EX |  |
0.235 | ||
| ENC004918 |  |
0.626 | D09NNH |  |
0.235 | ||
| ENC002762 |  |
0.622 | D01TSI |  |
0.234 | ||