NPs Basic Information
|
Name |
Isoversicolorin C
|
| Molecular Formula | C18H12O7 | |
| IUPAC Name* |
(4S,8R)-10,16,18-trihydroxy-3,5-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14(19),15,17-hexaene-13,20-dione
|
|
| SMILES |
C1CO[C@@H]2[C@H]1C3=C(C=C4C(=C3O2)C(=O)C5=C(C4=O)C=C(C=C5O)O)O
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|
| InChI |
InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(23)14-9(15(8)22)5-11(21)13-7-1-2-24-18(7)25-17(13)14/h3-5,7,18-21H,1-2H2/t7-,18+/m1/s1
|
|
| InChIKey |
LOJIMYUULYNTHG-MDTSDYNXSA-N
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|
| Synonyms |
Isoversicolorin C
|
|
| CAS | NA | |
| PubChem CID | 139589550 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 340.3 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.325 | MDCK Permeability: | 0.00000727 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.568 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 92.80% |
| Volume Distribution (VD): | 0.561 | Fu: | 16.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.188 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.639 | CYP2C9-substrate: | 0.748 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 10.277 | Half-life (T1/2): | 0.853 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.224 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.503 |
| Rat Oral Acute Toxicity: | 0.083 | Maximum Recommended Daily Dose: | 0.795 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.383 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.897 |
| Respiratory Toxicity: | 0.134 |
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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 | ||
| ENC000843 |  |
0.795 | D07MGA |  |
0.337 | ||
| ENC000864 |  |
0.600 | D0K8KX |  |
0.300 | ||
| ENC002434 |  |
0.587 | D04AIT |  |
0.293 | ||
| ENC000094 |  |
0.550 | D0AZ8C |  |
0.282 | ||
| ENC001429 |  |
0.543 | D01XDL |  |
0.254 | ||
| ENC003182 |  |
0.543 | D01XWG |  |
0.254 | ||
| ENC001929 |  |
0.541 | D0T8EH |  |
0.250 | ||
| ENC004746 |  |
0.532 | D0C9XJ |  |
0.248 | ||
| ENC001058 |  |
0.530 | D07VLY |  |
0.248 | ||
| ENC002296 |  |
0.512 | D0N1FS |  |
0.243 | ||