NPs Basic Information
|
Name |
4a(5)-anhydropalmarumycin CE2
|
| Molecular Formula | C20H18O4 | |
| IUPAC Name* |
5-hydroxyspiro[2,3,4a,5,6,7-hexahydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
|
|
| SMILES |
O=C1CCC2(Oc3cccc4cccc(c34)O2)C2C1=CCCC2O
|
|
| InChI |
InChI=1S/C20H18O4/c21-14-10-11-20(19-13(14)6-3-7-15(19)22)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-2,4-6,8-9,15,19,22H,3,7,10-11H2/t15-,19+/m1/s1
|
|
| InChIKey |
SOLHVTKLNXZXSY-BEFAXECRSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 322.36 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.792 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.654 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.165 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.922 | Plasma Protein Binding (PPB): | 97.07% |
| Volume Distribution (VD): | 0.998 | Fu: | 2.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.539 |
| CYP2C19-inhibitor: | 0.759 | CYP2C19-substrate: | 0.329 |
| CYP2C9-inhibitor: | 0.396 | CYP2C9-substrate: | 0.925 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.65 |
| CYP3A4-inhibitor: | 0.657 | CYP3A4-substrate: | 0.24 |
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ADMET: Excretion
| Clearance (CL): | 14.353 | Half-life (T1/2): | 0.279 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.564 |
| Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.359 |
| Rat Oral Acute Toxicity: | 0.674 | Maximum Recommended Daily Dose: | 0.122 |
| Skin Sensitization: | 0.092 | Carcinogencity: | 0.877 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.27 |
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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 | ||
| ENC003642 |  |
0.892 | D08CCE |  |
0.262 | ||
| ENC003287 |  |
0.732 | D00JRA |  |
0.255 | ||
| ENC003288 |  |
0.732 | D06ZEE |  |
0.252 | ||
| ENC003289 |  |
0.686 | D09IOI |  |
0.250 | ||
| ENC003290 |  |
0.667 | D06TJJ |  |
0.246 | ||
| ENC003417 |  |
0.614 | D0U5OE |  |
0.245 | ||
| ENC001972 |  |
0.578 | D0O6IZ |  |
0.242 | ||
| ENC003415 |  |
0.571 | D05MQK |  |
0.242 | ||
| ENC003413 |  |
0.571 | D06GDY |  |
0.237 | ||
| ENC003412 |  |
0.571 | D0G3AQ |  |
0.236 | ||