NPs Basic Information
|
Name |
Penicilliumolide C
|
| Molecular Formula | C16H15ClO7 | |
| IUPAC Name* |
(1R)-2-chloro-1,4,7-trihydroxy-3,9-dimethoxy-1-methyl-4H-benzo[c]chromen-6-one
|
|
| SMILES |
C[C@]1(C2=C(C(C(=C1Cl)OC)O)OC(=O)C3=C2C=C(C=C3O)OC)O
|
|
| InChI |
InChI=1S/C16H15ClO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,11,18-19,21H,1-3H3/t11?,16-/m1/s1
|
|
| InChIKey |
RRATUCVZOVTFHL-WVQRXBFSSA-N
|
|
| Synonyms |
Penicilliumolide C
|
|
| CAS | NA | |
| PubChem CID | 139589617 | |
| 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: | 354.74 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.76 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.064 | MDCK Permeability: | 0.00000918 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.9 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.044 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.298 | Plasma Protein Binding (PPB): | 84.84% |
| Volume Distribution (VD): | 1.31 | Fu: | 14.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.78 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.189 | CYP2C9-substrate: | 0.276 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.211 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.396 |
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ADMET: Excretion
| Clearance (CL): | 1.946 | Half-life (T1/2): | 0.811 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.874 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.121 |
| Rat Oral Acute Toxicity: | 0.212 | Maximum Recommended Daily Dose: | 0.882 |
| Skin Sensitization: | 0.406 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.068 |
| Respiratory Toxicity: | 0.838 |
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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 |  |
0.662 | D06GCK |  |
0.304 | ||
| ENC003468 |  |
0.623 | D0G4KG |  |
0.286 | ||
| ENC005093 |  |
0.615 | D0C1SF |  |
0.265 | ||
| ENC003470 |  |
0.580 | D07MGA |  |
0.250 | ||
| ENC005094 |  |
0.577 | D04AIT |  |
0.245 | ||
| ENC003115 |  |
0.575 | D0K8KX |  |
0.240 | ||
| ENC002938 |  |
0.532 | D0D4HN |  |
0.231 | ||
| ENC003472 |  |
0.518 | D0R6RC |  |
0.230 | ||
| ENC002959 |  |
0.506 | D0W7JZ |  |
0.220 | ||
| ENC003469 |  |
0.505 | D0L1JW |  |
0.220 | ||