NPs Basic Information
|
Name |
Penicitroamide
|
| Molecular Formula | C29H39NO6 | |
| IUPAC Name* |
9-hydroxy-7-(1-hydroxyhexa-2,4-dienylidene)-1,9-dimethyl-3-(2-methyl-3-oxodec-8-enoyl)-3-azatricyclo[6.2.1.02,6]undecane-10,11-dione
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| SMILES |
CC=CC=CC(O)=C1C2CCN(C(=O)C(C)C(=O)CCCCC=CC)C2C2(C)C(=O)C1C(C)(O)C2=O
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| InChI |
InChI=1S/C29H39NO6/c1-6-8-10-11-13-14-20(31)18(3)26(34)30-17-16-19-22(21(32)15-12-9-7-2)23-25(33)28(4,24(19)30)27(35)29(23,5)36/h6-9,12,15,18-19,23-24,32,36H,10-11,13-14,16-17H2,1-5H3/b8-6+,9-7+,15-12+,22-21-
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| InChIKey |
FFFJDRGNTHLGMZ-UBZNKJQBSA-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: | 497.63 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 36 | QED Weighted: | 0.158 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.87 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.335 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.034 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 94.92% |
| Volume Distribution (VD): | 1.549 | Fu: | 4.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.62 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.231 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.941 | CYP3A4-substrate: | 0.912 |
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ADMET: Excretion
| Clearance (CL): | 6.948 | Half-life (T1/2): | 0.188 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.379 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.911 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.09 | Carcinogencity: | 0.924 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.921 |
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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 | ||
| ENC003579 |  |
0.422 | D0N3NO |  |
0.230 | ||
| ENC002167 |  |
0.403 | D0FG6M |  |
0.213 | ||
| ENC004085 |  |
0.401 | D02GIU |  |
0.212 | ||
| ENC003250 |  |
0.352 | D00AEQ |  |
0.212 | ||
| ENC002144 |  |
0.347 | D06FEA |  |
0.212 | ||
| ENC004086 |  |
0.343 | D0G3PI |  |
0.209 | ||
| ENC003762 |  |
0.340 | D00DKK |  |
0.209 | ||
| ENC003128 |  |
0.333 | D02DGU |  |
0.209 | ||
| ENC003888 |  |
0.313 | D0ZI4H |  |
0.205 | ||
| ENC006017 |  |
0.296 | D03SXE |  |
0.204 | ||