NPs Basic Information
|
Name |
Penicilliumolide D
|
| Molecular Formula | C16H13ClO6 | |
| IUPAC Name* |
2-chloro-4,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
CC1=C2C3=C(C(=CC(=C3)OC)O)C(=O)OC2=C(C(=C1Cl)OC)O
|
|
| InChI |
InChI=1S/C16H13ClO6/c1-6-10-8-4-7(21-2)5-9(18)11(8)16(20)23-14(10)13(19)15(22-3)12(6)17/h4-5,18-19H,1-3H3
|
|
| InChIKey |
QVAKGFOTXJEJAM-UHFFFAOYSA-N
|
|
| Synonyms |
Penicilliumolide D; CHEMBL3935050
|
|
| CAS | NA | |
| PubChem CID | 134148673 | |
| ChEMBL ID | CHEMBL3935050 |
*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: | 336.72 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.971 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.548 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 94.61% |
| Volume Distribution (VD): | 0.691 | Fu: | 9.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.906 | CYP1A2-substrate: | 0.967 |
| CYP2C19-inhibitor: | 0.383 | CYP2C19-substrate: | 0.367 |
| CYP2C9-inhibitor: | 0.779 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.374 | CYP2D6-substrate: | 0.479 |
| CYP3A4-inhibitor: | 0.222 | CYP3A4-substrate: | 0.131 |
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ADMET: Excretion
| Clearance (CL): | 4.382 | Half-life (T1/2): | 0.377 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.8 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.344 |
| Rat Oral Acute Toxicity: | 0.271 | Maximum Recommended Daily Dose: | 0.487 |
| Skin Sensitization: | 0.59 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.064 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.338 |
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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 | ||
| ENC002134 |  |
0.694 | D06GCK |  |
0.379 | ||
| ENC002692 |  |
0.653 | D0G4KG |  |
0.353 | ||
| ENC001631 |  |
0.649 | D0K8KX |  |
0.271 | ||
| ENC002516 |  |
0.630 | D0FA2O |  |
0.267 | ||
| ENC004845 |  |
0.558 | D01XNB |  |
0.265 | ||
| ENC003430 |  |
0.558 | D0C6DT |  |
0.265 | ||
| ENC003509 |  |
0.545 | D0C1SF |  |
0.257 | ||
| ENC004846 |  |
0.539 | D0Y7TS |  |
0.257 | ||
| ENC001653 |  |
0.539 | D04AIT |  |
0.250 | ||
| ENC005808 |  |
0.539 | D0W7JZ |  |
0.244 | ||