NPs Basic Information
|
Name |
Penicilliumolide B
|
| Molecular Formula | C16H14O7 | |
| IUPAC Name* |
(1S)-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
|
|
| SMILES |
C[C@@]1(C=C(C(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC)O
|
|
| InChI |
InChI=1S/C16H14O7/c1-16(20)6-10(22-3)13(18)14-12(16)8-4-7(21-2)5-9(17)11(8)15(19)23-14/h4-6,17,20H,1-3H3/t16-/m0/s1
|
|
| InChIKey |
SQYQKNYDKWKXCV-INIZCTEOSA-N
|
|
| Synonyms |
Penicilliumolide B; CHEMBL3917150
|
|
| CAS | NA | |
| PubChem CID | 95790451 | |
| ChEMBL ID | CHEMBL3917150 |
*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: | 318.28 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.871 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.893 | MDCK Permeability: | 0.00004320 |
| Pgp-inhibitor: | 0.453 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.084 | 20% Bioavailability (F20%): | 0.1 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.2 | Plasma Protein Binding (PPB): | 79.64% |
| Volume Distribution (VD): | 1.062 | Fu: | 16.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.925 |
| CYP2C19-inhibitor: | 0.17 | CYP2C19-substrate: | 0.129 |
| CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.753 |
| CYP2D6-inhibitor: | 0.358 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.505 | CYP3A4-substrate: | 0.148 |
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ADMET: Excretion
| Clearance (CL): | 6.519 | Half-life (T1/2): | 0.577 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.93 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.267 |
| Rat Oral Acute Toxicity: | 0.452 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.852 | Carcinogencity: | 0.27 |
| Eye Corrosion: | 0.073 | Eye Irritation: | 0.358 |
| Respiratory Toxicity: | 0.903 |
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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 | ||
| ENC002502 |  |
0.703 | D06GCK |  |
0.323 | ||
| ENC003470 |  |
0.703 | D0G4KG |  |
0.307 | ||
| ENC003468 |  |
0.640 | D0K8KX |  |
0.258 | ||
| ENC002938 |  |
0.634 | D0C1SF |  |
0.257 | ||
| ENC003829 |  |
0.575 | D04AIT |  |
0.250 | ||
| ENC002837 |  |
0.531 | D02PMO |  |
0.244 | ||
| ENC005093 |  |
0.531 | D07MGA |  |
0.242 | ||
| ENC002134 |  |
0.525 | D0Z4XW |  |
0.242 | ||
| ENC002633 |  |
0.520 | D0FA2O |  |
0.239 | ||
| ENC003430 |  |
0.519 | D0O6KE |  |
0.231 | ||