NPs Basic Information
|
Name |
Penicibrocazine B
|
| Molecular Formula | C19H22N2O5S | |
| IUPAC Name* |
(1R,4R,5R,9S,11S,14S,15S)-5,15-dihydroxy-1-methylsulfanyl-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-16,18-diene-2,8,12-trione
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| SMILES |
CS[C@@]12CC3=CC=C[C@@H]([C@H]3N1C(=O)[C@@H]4C[C@H]5[C@@H](N4C2=O)[C@@H](CCC5=O)O)O
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| InChI |
InChI=1S/C19H22N2O5S/c1-27-19-8-9-3-2-4-13(23)15(9)21(19)17(25)11-7-10-12(22)5-6-14(24)16(10)20(11)18(19)26/h2-4,10-11,13-16,23-24H,5-8H2,1H3/t10-,11+,13+,14-,15+,16-,19-/m1/s1
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|
| InChIKey |
FKGFNDCDCVJKOJ-LOVZFBTJSA-N
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| Synonyms |
Penicibrocazine B
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|
| CAS | NA | |
| PubChem CID | 139584385 | |
| 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: | 390.5 | ALogp: | -0.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.933 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.084 | Pgp-substrate: | 0.14 |
| Human Intestinal Absorption (HIA): | 0.445 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 57.36% |
| Volume Distribution (VD): | 0.782 | Fu: | 52.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.062 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.643 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.941 |
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ADMET: Excretion
| Clearance (CL): | 3.65 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.397 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.714 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.489 | Carcinogencity: | 0.936 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.324 |
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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 | ||
| ENC003673 |  |
0.583 | D0Z1FX |  |
0.241 | ||
| ENC005509 |  |
0.500 | D0I5DS |  |
0.233 | ||
| ENC006009 |  |
0.500 | D0IL7L |  |
0.217 | ||
| ENC003596 |  |
0.454 | D0H4JM |  |
0.210 | ||
| ENC000993 |  |
0.442 | D04JHN |  |
0.205 | ||
| ENC002661 |  |
0.402 | D0V9DZ |  |
0.203 | ||
| ENC003671 |  |
0.402 | D0CZ1Q |  |
0.203 | ||
| ENC003438 |  |
0.380 | D0D2TN |  |
0.203 | ||
| ENC004752 |  |
0.373 | D08PIQ |  |
0.203 | ||
| ENC000134 |  |
0.357 | D0G6AB |  |
0.202 | ||