NPs Basic Information
|
Name |
Diportharine A
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
4,5,7-trihydroxy-3-pent-1-enyl-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
CCCC=CC1CC(=O)c2cc(O)cc(O)c2C1O
|
|
| InChI |
InChI=1S/C15H18O4/c1-2-3-4-5-9-6-12(17)11-7-10(16)8-13(18)14(11)15(9)19/h4-5,7-9,15-16,18-19H,2-3,6H2,1H3/b5-4+
|
|
| InChIKey |
JOBBZKBAFUCADB-SNAWJCMRSA-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: | 262.3 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.587 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.539 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.149 | Plasma Protein Binding (PPB): | 78.25% |
| Volume Distribution (VD): | 1.013 | Fu: | 18.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.396 | CYP1A2-substrate: | 0.864 |
| CYP2C19-inhibitor: | 0.185 | CYP2C19-substrate: | 0.246 |
| CYP2C9-inhibitor: | 0.376 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.553 | CYP2D6-substrate: | 0.495 |
| CYP3A4-inhibitor: | 0.175 | CYP3A4-substrate: | 0.145 |
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ADMET: Excretion
| Clearance (CL): | 9.843 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.253 | AMES Toxicity: | 0.404 |
| Rat Oral Acute Toxicity: | 0.251 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.533 | Carcinogencity: | 0.157 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.807 |
| Respiratory Toxicity: | 0.08 |
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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 | ||
| ENC005853 |  |
0.415 | D07MGA |  |
0.284 | ||
| ENC003216 |  |
0.415 | D0O1UZ |  |
0.264 | ||
| ENC002936 |  |
0.415 | D0L7AS |  |
0.248 | ||
| ENC006107 |  |
0.415 | D0P1FO |  |
0.234 | ||
| ENC004535 |  |
0.410 | D0YF3X |  |
0.231 | ||
| ENC006044 |  |
0.408 | D07EXH |  |
0.226 | ||
| ENC001509 |  |
0.385 | D04AIT |  |
0.222 | ||
| ENC005292 |  |
0.377 | D0K8KX |  |
0.217 | ||
| ENC003550 |  |
0.368 | D02UFG |  |
0.211 | ||
| ENC003360 |  |
0.364 | D06FEA |  |
0.210 | ||