NPs Basic Information
|
Name |
Dehydrodolineone
|
| Molecular Formula | C19H10O6 | |
| IUPAC Name* |
5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(13),2,4(8),9,15(23),16,19,21-octaen-24-one
|
|
| SMILES |
C1C2=C(C3=CC4=C(C=C3O1)OCO4)C(=O)C5=C(O2)C=C6C(=C5)C=CO6
|
|
| InChI |
InChI=1S/C19H10O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)19/h1-6H,7-8H2
|
|
| InChIKey |
PAFJAGXRIBRIIB-UHFFFAOYSA-N
|
|
| Synonyms |
Dehydrodolineone; 6a,13a-Didehydrodolineone; LMPK12060060
|
|
| CAS | NA | |
| PubChem CID | 44257421 | |
| ChEMBL ID | NA |
*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: | 334.3 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 67.1 | Aromatic Rings: | 6 |
| Heavy Atoms: | 25 | QED Weighted: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.948 | MDCK Permeability: | 0.00004160 |
| Pgp-inhibitor: | 0.05 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.036 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 94.50% |
| Volume Distribution (VD): | 0.695 | Fu: | 5.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.343 |
| CYP2C19-inhibitor: | 0.917 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.78 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.357 | CYP2D6-substrate: | 0.904 |
| CYP3A4-inhibitor: | 0.818 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 7.442 | Half-life (T1/2): | 0.16 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.957 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.629 |
| Rat Oral Acute Toxicity: | 0.431 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.071 | Carcinogencity: | 0.926 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.131 |
| Respiratory Toxicity: | 0.419 |
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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 | ||
| ENC001892 |  |
0.700 | D0T3NB |  |
0.358 | ||
| ENC002626 |  |
0.297 | D0W8WB |  |
0.336 | ||
| ENC000078 |  |
0.290 | D0L1JW |  |
0.283 | ||
| ENC000361 |  |
0.282 | D0D4HN |  |
0.282 | ||
| ENC001505 |  |
0.265 | D07UXP |  |
0.270 | ||
| ENC003772 |  |
0.265 | D05MQK |  |
0.264 | ||
| ENC002670 |  |
0.260 | D01DBQ |  |
0.248 | ||
| ENC003861 |  |
0.248 | D09NIB |  |
0.237 | ||
| ENC002625 |  |
0.246 | D08SKH |  |
0.237 | ||
| ENC002586 |  |
0.243 | D04AIT |  |
0.234 | ||