NPs Basic Information
|
Name |
Peniaphilone H
|
| Molecular Formula | C19H23ClO5 | |
| IUPAC Name* |
5-chloro-7,8-dihydroxy-3-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1)=CC(C)CCO
|
|
| InChI |
InChI=1S/C19H23ClO5/c1-11(8-12(2)6-7-21)4-5-13-9-14-15(10-25-13)17(22)19(3,24)18(23)16(14)20/h4-5,8-10,12,17,21-22,24H,6-7H2,1-3H3/b5-4+,11-8-/t12-,17+,19+/m0/s1
|
|
| InChIKey |
WKFNTGYMPDIKSO-NBSPHLSGSA-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: | 366.84 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.139 | 20% Bioavailability (F20%): | 0.071 |
| 30% Bioavailability (F30%): | 0.132 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.954 | Plasma Protein Binding (PPB): | 82.69% |
| Volume Distribution (VD): | 2.129 | Fu: | 15.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.485 | CYP1A2-substrate: | 0.219 |
| CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.714 |
| CYP2C9-inhibitor: | 0.161 | CYP2C9-substrate: | 0.066 |
| CYP2D6-inhibitor: | 0.217 | CYP2D6-substrate: | 0.056 |
| CYP3A4-inhibitor: | 0.782 | CYP3A4-substrate: | 0.557 |
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ADMET: Excretion
| Clearance (CL): | 3.157 | Half-life (T1/2): | 0.68 |
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ADMET: Toxicity
| hERG Blockers: | 0.325 | Human Hepatotoxicity (H-HT): | 0.923 |
| Drug-inuced Liver Injury (DILI): | 0.233 | AMES Toxicity: | 0.57 |
| Rat Oral Acute Toxicity: | 0.862 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.85 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
 |
D0C8HR |  |
0.197 | ||||
|
D02GAC |  |
0.195 | ||||
|
D0E9KA |  |
0.192 | ||||
|
D0R6RC |  |
0.186 | ||||
|
D0H6VY |  |
0.184 | ||||
|
D0F1EX |  |
0.183 | ||||
|
D07DVK |  |
0.183 | ||||
|
D0S7WX |  |
0.181 | ||||
|
D05QDC |  |
0.180 | ||||
|
D0J2NK |  |
0.177 | ||||