NPs Basic Information
|
Name |
Peniaphilone B
|
| Molecular Formula | C19H25ClO6 | |
| IUPAC Name* |
5-chloro-7,8-dihydroxy-3-[3-hydroxy-3-(3-methyloxolan-2-yl)but-1-enyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one
|
|
| SMILES |
CC1CCOC1C(C)(O)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1
|
|
| InChI |
InChI=1S/C19H25ClO6/c1-10-5-7-25-17(10)18(2,23)6-4-11-8-12-13(9-26-11)15(21)19(3,24)16(22)14(12)20/h4,6,8,10,13,15,17,21,23-24H,5,7,9H2,1-3H3/b6-4+/t10-,13+,15+,17-,18-,19+/m0/s1
|
|
| InChIKey |
PJDCNSBNJSJJQM-NQOQVYFESA-N
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|
| 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: | 384.86 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.871 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.797 |
| Human Intestinal Absorption (HIA): | 0.225 | 20% Bioavailability (F20%): | 0.869 |
| 30% Bioavailability (F30%): | 0.047 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 86.60% |
| Volume Distribution (VD): | 2.303 | Fu: | 7.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.22 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.786 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.032 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.034 |
| CYP3A4-inhibitor: | 0.234 | CYP3A4-substrate: | 0.55 |
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ADMET: Excretion
| Clearance (CL): | 3.592 | Half-life (T1/2): | 0.685 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.264 |
| Rat Oral Acute Toxicity: | 0.895 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.765 | Carcinogencity: | 0.559 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.971 |
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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 | ||
| ENC005429 |  |
1.000 | D0G6AB |  |
0.234 | ||
| ENC003435 |  |
0.586 | D0C8HR |  |
0.221 | ||
| ENC005432 |  |
0.511 | D04VIS |  |
0.221 | ||
| ENC001875 |  |
0.506 | D07DVK |  |
0.218 | ||
| ENC005431 |  |
0.505 | D06AEO |  |
0.216 | ||
| ENC005595 |  |
0.381 | D08PIQ |  |
0.212 | ||
| ENC001871 |  |
0.379 | D0F1EX |  |
0.208 | ||
| ENC001877 |  |
0.379 | D0FL5V |  |
0.208 | ||
| ENC004594 |  |
0.359 | D0IT2G |  |
0.208 | ||
| ENC004213 |  |
0.355 | D03HYX |  |
0.208 | ||