NPs Basic Information
|
Name |
Penicichrysogene B
|
| Molecular Formula | C20H28O5 | |
| IUPAC Name* |
5-(4-carboxy-3-methylbut-3-enyl)-1,4a-dimethyl-6-methylidene-3-oxo-2,4,5,7,8,8a-hexahydronaphthalene-1-carboxylicacid
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| SMILES |
C=C1CCC2C(C)(C(=O)O)CC(=O)CC2(C)C1CCC(C)=CC(=O)O
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| InChI |
InChI=1S/C20H28O5/c1-12(9-17(22)23)5-7-15-13(2)6-8-16-19(15,3)10-14(21)11-20(16,4)18(24)25/h9,15-16H,2,5-8,10-11H2,1,3-4H3,(H,22,23)(H,24,25)/b12-9+/t15-,16+,19+,20-/m0/s1
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|
| InChIKey |
BYVDHAXJTGVFPI-AISLADHJSA-N
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|
| Synonyms |
NA
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| 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: | 348.44 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.781 | MDCK Permeability: | 0.00003430 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.807 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 70.01% |
| Volume Distribution (VD): | 0.195 | Fu: | 23.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.123 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.089 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.61 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.05 |
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ADMET: Excretion
| Clearance (CL): | 0.737 | Half-life (T1/2): | 0.826 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.181 |
| Drug-inuced Liver Injury (DILI): | 0.366 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.145 | Maximum Recommended Daily Dose: | 0.05 |
| Skin Sensitization: | 0.04 | Carcinogencity: | 0.312 |
| Eye Corrosion: | 0.166 | Eye Irritation: | 0.119 |
| Respiratory Toxicity: | 0.909 |
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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 | ||
| ENC001844 |  |
0.733 | D04VIS |  |
0.314 | ||
| ENC003143 |  |
0.488 | D01CKY |  |
0.274 | ||
| ENC002141 |  |
0.379 | D0S0NK |  |
0.260 | ||
| ENC005985 |  |
0.373 | D0X4RS |  |
0.250 | ||
| ENC002902 |  |
0.360 | D02CJX |  |
0.248 | ||
| ENC005547 |  |
0.360 | D02CNR |  |
0.243 | ||
| ENC002172 |  |
0.333 | D0I5DS |  |
0.241 | ||
| ENC000956 |  |
0.329 | D0H2MO |  |
0.238 | ||
| ENC002490 |  |
0.327 | D0G3PI |  |
0.238 | ||
| ENC003214 |  |
0.320 | D02DGU |  |
0.238 | ||