NPs Basic Information
|
Name |
Diaportheolide A
|
| Molecular Formula | C14H24O5 | |
| IUPAC Name* |
3,4,7-trihydroxy-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-10-one
|
|
| SMILES |
CCCCCC1OC(=O)CCC(O)C=CC(O)C1O
|
|
| InChI |
InChI=1S/C14H24O5/c1-2-3-4-5-12-14(18)11(16)8-6-10(15)7-9-13(17)19-12/h6,8,10-12,14-16,18H,2-5,7,9H2,1H3/b8-6+/t10-,11+,12-,14+/m1/s1
|
|
| InChIKey |
GCUVQXPQQSSMDW-XGXGCATBSA-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: | 272.34 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.408 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.789 | MDCK Permeability: | 0.00041243 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.156 |
| Human Intestinal Absorption (HIA): | 0.897 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.433 | Plasma Protein Binding (PPB): | 55.71% |
| Volume Distribution (VD): | 1.233 | Fu: | 36.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.123 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.957 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 6.555 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.046 |
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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 | ||
| ENC005834 |  |
0.769 | D0HR8Z |  |
0.296 | ||
| ENC005831 |  |
0.459 | D00HCQ |  |
0.263 | ||
| ENC003186 |  |
0.432 | D0XN8C |  |
0.261 | ||
| ENC006036 |  |
0.432 | D0V0IX |  |
0.258 | ||
| ENC000899 |  |
0.397 | D01WUA |  |
0.248 | ||
| ENC003241 |  |
0.391 | D0I4DQ |  |
0.247 | ||
| ENC005599 |  |
0.346 | D0O1UZ |  |
0.237 | ||
| ENC002066 |  |
0.342 | D0L7AS |  |
0.235 | ||
| ENC003134 |  |
0.341 | D00CTS |  |
0.235 | ||
| ENC002090 |  |
0.341 | D0P1FO |  |
0.234 | ||