NPs Basic Information
|
Name |
Palmarumycin B7
|
| Molecular Formula | C21H14O8 | |
| IUPAC Name* |
methyl (2'R)-2',4',7'-trihydroxy-3'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,1'-indene]-2'-carboxylate
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| SMILES |
COC(=O)[C@]1(C(=O)C2=C(C=CC(=C2C13OC4=CC=CC5=C4C(=CC=C5)O3)O)O)O
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|
| InChI |
InChI=1S/C21H14O8/c1-27-19(25)20(26)18(24)16-11(22)8-9-12(23)17(16)21(20)28-13-6-2-4-10-5-3-7-14(29-21)15(10)13/h2-9,22-23,26H,1H3/t20-/m0/s1
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| InChIKey |
ANFJVULUYFHQLL-FQEVSTJZSA-N
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| Synonyms |
Palmarumycin B7; CHEMBL3342638
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|
| CAS | NA | |
| PubChem CID | 101888375 | |
| ChEMBL ID | CHEMBL3342638 |
*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: | 394.3 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.327 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.229 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.668 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 97.15% |
| Volume Distribution (VD): | 0.527 | Fu: | 2.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.442 |
| CYP2C19-inhibitor: | 0.816 | CYP2C19-substrate: | 0.144 |
| CYP2C9-inhibitor: | 0.828 | CYP2C9-substrate: | 0.71 |
| CYP2D6-inhibitor: | 0.675 | CYP2D6-substrate: | 0.244 |
| CYP3A4-inhibitor: | 0.8 | CYP3A4-substrate: | 0.742 |
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ADMET: Excretion
| Clearance (CL): | 2.506 | Half-life (T1/2): | 0.302 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.422 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.966 |
| Rat Oral Acute Toxicity: | 0.141 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.27 | Carcinogencity: | 0.967 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.424 |
| Respiratory Toxicity: | 0.208 |
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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 | ||
| ENC003202 |  |
0.780 | D06TJJ |  |
0.319 | ||
| ENC003201 |  |
0.778 | D08CCE |  |
0.282 | ||
| ENC005548 |  |
0.630 | D0AZ8C |  |
0.279 | ||
| ENC002038 |  |
0.615 | D07MGA |  |
0.268 | ||
| ENC002530 |  |
0.611 | D0Q5UQ |  |
0.268 | ||
| ENC005549 |  |
0.545 | D02TJS |  |
0.267 | ||
| ENC005722 |  |
0.545 | D0G7IY |  |
0.266 | ||
| ENC003199 |  |
0.530 | D05HFY |  |
0.264 | ||
| ENC002008 |  |
0.529 | D04AIT |  |
0.264 | ||
| ENC001956 |  |
0.495 | D00PEH |  |
0.263 | ||