NPs Basic Information
|
Name |
Diaportheolide B
|
| Molecular Formula | C17H30O6 | |
| IUPAC Name* |
3,4,7-trihydroxy-2-(4-hydroxyoctyl)-2,3,4,7,8,9-hexahydrooxecin-10-one
|
|
| SMILES |
CCCCC(O)CCCC1OC(=O)CCC(O)C=CC(O)C1O
|
|
| InChI |
InChI=1S/C17H30O6/c1-2-3-5-12(18)6-4-7-15-17(22)14(20)10-8-13(19)9-11-16(21)23-15/h8,10,12-15,17-20,22H,2-7,9,11H2,1H3/b10-8+/t12?,13-,14+,15-,17+/m1/s1
|
|
| InChIKey |
KMYCLKAHNQOXIB-HKLLDEHPSA-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: | 330.42 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.416 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.189 | MDCK Permeability: | 0.00026379 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.823 |
| Human Intestinal Absorption (HIA): | 0.932 | 20% Bioavailability (F20%): | 0.066 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.317 | Plasma Protein Binding (PPB): | 35.57% |
| Volume Distribution (VD): | 1.324 | Fu: | 33.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.088 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.094 |
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ADMET: Excretion
| Clearance (CL): | 7.158 | Half-life (T1/2): | 0.819 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.287 |
| Skin Sensitization: | 0.153 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC005833 |  |
0.769 | D01WUA |  |
0.315 | ||
| ENC005831 |  |
0.384 | D0V0IX |  |
0.279 | ||
| ENC000899 |  |
0.375 | D0HR8Z |  |
0.272 | ||
| ENC004082 |  |
0.354 | D0I4DQ |  |
0.257 | ||
| ENC006036 |  |
0.351 | D0N3NO |  |
0.257 | ||
| ENC003186 |  |
0.351 | D06FEA |  |
0.245 | ||
| ENC003134 |  |
0.344 | D02RQU |  |
0.241 | ||
| ENC002090 |  |
0.344 | D0C6NM |  |
0.240 | ||
| ENC004295 |  |
0.344 | D0XN8C |  |
0.232 | ||
| ENC003241 |  |
0.338 | D00HCQ |  |
0.224 | ||