NPs Basic Information
|
Name |
Palmarumycin C8
|
| Molecular Formula | C20H13ClO6 | |
| IUPAC Name* |
(1S,6S,10R)-3-chloro-10-hydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,7-dione
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|
| SMILES |
C1CC(=O)[C@]23[C@]([C@@H]1O)(O2)C(=O)C(=CC34OC5=CC=CC6=C5C(=CC=C6)O4)Cl
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| InChI |
InChI=1S/C20H13ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-6,9,14,22H,7-8H2/t14-,19-,20+/m1/s1
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| InChIKey |
KDRDVNRYLTWNLC-XMCHAPAWSA-N
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| Synonyms |
Palmarumycin C8; CHEMBL3342632; CHEBI:141339
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|
| CAS | NA | |
| PubChem CID | 118716598 | |
| ChEMBL ID | CHEMBL3342632 |
*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: | 384.8 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 6 |
| Heavy Atoms: | 27 | QED Weighted: | 0.703 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.762 | MDCK Permeability: | 0.00003380 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.204 |
| 30% Bioavailability (F30%): | 0.117 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.925 | Plasma Protein Binding (PPB): | 95.19% |
| Volume Distribution (VD): | 0.613 | Fu: | 4.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.925 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.848 | CYP2C19-substrate: | 0.559 |
| CYP2C9-inhibitor: | 0.675 | CYP2C9-substrate: | 0.054 |
| CYP2D6-inhibitor: | 0.128 | CYP2D6-substrate: | 0.27 |
| CYP3A4-inhibitor: | 0.29 | CYP3A4-substrate: | 0.822 |
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ADMET: Excretion
| Clearance (CL): | 7.946 | Half-life (T1/2): | 0.452 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.973 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.992 |
| Rat Oral Acute Toxicity: | 0.979 | Maximum Recommended Daily Dose: | 0.739 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.995 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC003195 |  |
0.545 | D06ZEE |  |
0.258 | ||
| ENC002531 |  |
0.490 | D00JRA |  |
0.250 | ||
| ENC001972 |  |
0.475 | D0E0OG |  |
0.248 | ||
| ENC003345 |  |
0.471 | D08CCE |  |
0.245 | ||
| ENC005581 |  |
0.470 | D06TJJ |  |
0.242 | ||
| ENC003642 |  |
0.470 | D09LDR |  |
0.241 | ||
| ENC003199 |  |
0.461 | D05MQK |  |
0.238 | ||
| ENC002537 |  |
0.460 | D04BNP |  |
0.236 | ||
| ENC003414 |  |
0.456 | D09IOI |  |
0.235 | ||
| ENC003415 |  |
0.456 | D09NIA |  |
0.234 | ||