NPs Basic Information
|
Name |
Penicichrysogene A
|
| Molecular Formula | C20H26O8 | |
| IUPAC Name* |
4-(carboxymethyl)-5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-3-methyl-6-methylidene-2-oxo-3a,5,7,7a-tetrahydro-3H-1-benzofuran-4-carboxylicacid
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|
| SMILES |
C=C1CC2OC(=O)C(C)C2C(CC(=O)O)(C(=O)O)C1CCC(C)=CC(=O)OC
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| InChI |
InChI=1S/C20H26O8/c1-10(7-16(23)27-4)5-6-13-11(2)8-14-17(12(3)18(24)28-14)20(13,19(25)26)9-15(21)22/h7,12-14,17H,2,5-6,8-9H2,1,3-4H3,(H,21,22)(H,25,26)/b10-7+/t12-,13-,14-,17+,20-/m0/s1
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|
| InChIKey |
DYJVUJONZFGJNP-SOVPADPHSA-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: | 394.42 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.383 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.01 | MDCK Permeability: | 0.00086815 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.721 | 20% Bioavailability (F20%): | 0.479 |
| 30% Bioavailability (F30%): | 0.902 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 56.14% |
| Volume Distribution (VD): | 0.193 | Fu: | 56.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.077 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 6.502 | Half-life (T1/2): | 0.816 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.249 |
| Drug-inuced Liver Injury (DILI): | 0.752 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.863 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.341 |
| Eye Corrosion: | 0.868 | Eye Irritation: | 0.252 |
| Respiratory Toxicity: | 0.415 |
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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 | ||
| ENC005986 |  |
0.373 | D03JSJ |  |
0.223 | ||
| ENC001844 |  |
0.340 | D0ZI4H |  |
0.214 | ||
| ENC005641 |  |
0.287 | D07JVS |  |
0.212 | ||
| ENC004113 |  |
0.271 | D01ZOG |  |
0.204 | ||
| ENC001720 |  |
0.271 | D01ZEC |  |
0.204 | ||
| ENC001719 |  |
0.271 | D09ANG |  |
0.203 | ||
| ENC003389 |  |
0.262 | D02GIU |  |
0.202 | ||
| ENC002960 |  |
0.254 | D09SIK |  |
0.200 | ||
| ENC002272 |  |
0.253 | D0X2LV |  |
0.200 | ||
| ENC001858 |  |
0.248 | D06OVY |  |
0.200 | ||