NPs Basic Information
|
Name |
palmarumycin C6
|
| Molecular Formula | C19H12O5 | |
| IUPAC Name* |
4',7'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-2H-indene]-1'-one
|
|
| SMILES |
O=C1CC2(Oc3cccc4cccc(c34)O2)c2c(O)ccc(O)c21
|
|
| InChI |
InChI=1S/C19H12O5/c20-11-7-8-12(21)18-17(11)13(22)9-19(18)23-14-5-1-3-10-4-2-6-15(24-19)16(10)14/h1-8,20-21H,9H2
|
|
| InChIKey |
NLXZERAARWDGRG-UHFFFAOYSA-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: | 320.3 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.607 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.175 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 98.13% |
| Volume Distribution (VD): | 0.506 | Fu: | 1.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.152 |
| CYP2C19-inhibitor: | 0.876 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.904 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.827 | CYP2D6-substrate: | 0.312 |
| CYP3A4-inhibitor: | 0.753 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 7.584 | Half-life (T1/2): | 0.775 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.953 |
| Rat Oral Acute Toxicity: | 0.935 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.894 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.906 |
| Respiratory Toxicity: | 0.808 |
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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 | ||
| ENC002530 |  |
0.855 | D06TJJ |  |
0.356 | ||
| ENC002038 |  |
0.744 | D02TJS |  |
0.284 | ||
| ENC003199 |  |
0.720 | D04AIT |  |
0.283 | ||
| ENC001956 |  |
0.655 | D08CCE |  |
0.277 | ||
| ENC003202 |  |
0.630 | D07MGA |  |
0.275 | ||
| ENC003200 |  |
0.630 | D0AZ8C |  |
0.265 | ||
| ENC005722 |  |
0.602 | D0K8KX |  |
0.265 | ||
| ENC005549 |  |
0.602 | D0Q5UQ |  |
0.263 | ||
| ENC002008 |  |
0.582 | D0H6QU |  |
0.260 | ||
| ENC000996 |  |
0.562 | D02FCQ |  |
0.255 | ||