NPs Basic Information
|
Name |
phomopchalasin C1
|
| Molecular Formula | C27H34N2O3 | |
| IUPAC Name* |
6-amino-4-benzyl-17-hydroxy-7,11,13-trimethyl-19-oxa-3-azapentacyclo[14.2.1.01,5.08,18.09,17]nonadeca-6,12-dien-2-one
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|
| SMILES |
CC1=CC(C)CC2OC3C(C)=C(N)C4C(Cc5ccccc5)NC(=O)C45C(O)CC1C2C35
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|
| InChI |
InChI=1S/C27H34N2O3/c1-13-9-14(2)17-12-20(30)27-22(18(29-26(27)31)11-16-7-5-4-6-8-16)24(28)15(3)25-23(27)21(17)19(10-13)32-25/h4-9,13,17-23,25,30H,10-12,28H2,1-3H3,(H,29,31)/t13-,17+,18+,19-,20-,21-,22-,23+,25+,27-/m1/s1
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|
| InChIKey |
FPVXOKGAGFKJHX-JDEGMBGXSA-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: | 434.58 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.6 | Aromatic Rings: | 6 |
| Heavy Atoms: | 32 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.037 | MDCK Permeability: | 0.00017046 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.086 |
| Human Intestinal Absorption (HIA): | 0.074 | 20% Bioavailability (F20%): | 0.049 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.424 | Plasma Protein Binding (PPB): | 95.21% |
| Volume Distribution (VD): | 2.042 | Fu: | 3.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.243 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.086 | CYP2C9-substrate: | 0.1 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.527 |
| CYP3A4-inhibitor: | 0.859 | CYP3A4-substrate: | 0.675 |
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ADMET: Excretion
| Clearance (CL): | 14.97 | Half-life (T1/2): | 0.022 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.569 |
| Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.891 | Maximum Recommended Daily Dose: | 0.856 |
| Skin Sensitization: | 0.032 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC005128 |  |
0.784 | D09NNH |  |
0.246 | ||
| ENC003956 |  |
0.748 | D0V3ZA |  |
0.246 | ||
| ENC006060 |  |
0.621 | D0M6VK |  |
0.240 | ||
| ENC004543 |  |
0.611 | D0SP3D |  |
0.239 | ||
| ENC003936 |  |
0.596 | D0IN7I |  |
0.239 | ||
| ENC005758 |  |
0.468 | D04LHJ |  |
0.238 | ||
| ENC005130 |  |
0.467 | D0B7YT |  |
0.234 | ||
| ENC004368 |  |
0.467 | D0D4IH |  |
0.233 | ||
| ENC003937 |  |
0.460 | D01TSI |  |
0.231 | ||
| ENC005129 |  |
0.455 | D05ZJG |  |
0.230 | ||