NPs Basic Information
|
Name |
Sch725674
|
| Molecular Formula | C18H32O5 | |
| IUPAC Name* |
5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
|
|
| SMILES |
CCCCCC1CCCCCC(O)CC(O)C(O)C=CC(=O)O1
|
|
| InChI |
InChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3/b12-11+/t14-,15-,16-,17+/m1/s1
|
|
| InChIKey |
LEEBEEPDVOWSDN-CDBVEKOQSA-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: | 328.45 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.829 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0.956 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.213 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.634 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.488 | Plasma Protein Binding (PPB): | 57.78% |
| Volume Distribution (VD): | 1.42 | Fu: | 28.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.299 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.338 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.642 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.095 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.102 |
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ADMET: Excretion
| Clearance (CL): | 10.179 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.171 |
| Drug-inuced Liver Injury (DILI): | 0.285 | AMES Toxicity: | 0.534 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.807 |
| Skin Sensitization: | 0.773 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.045 | Eye Irritation: | 0.451 |
| Respiratory Toxicity: | 0.412 |
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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 | ||
 |
D0XN8C |  |
0.255 | ||||
|
D01WUA |  |
0.254 | ||||
|
D0HR8Z |  |
0.253 | ||||
|
D0V0IX |  |
0.252 | ||||
|
D07GRH |  |
0.247 | ||||
|
D04URO |  |
0.238 | ||||
|
D0I4DQ |  |
0.231 | ||||
|
D06WTZ |  |
0.231 | ||||
|
D0Y7IU |  |
0.230 | ||||
|
D04QNO |  |
0.230 | ||||