NPs Basic Information
|
Name |
brocazine G
|
| Molecular Formula | C18H18N2O5S2 | |
| IUPAC Name* |
5,8,15-trihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16,18-triene-2,12-dione
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| SMILES |
O=C1N2C3C(O)C=CC(O)C3CC23SSC12CC1=CC=CC(O)C1N2C3=O
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|
| InChI |
InChI=1S/C18H18N2O5S2/c21-10-4-5-12(23)14-9(10)7-18-16(25)19-13-8(2-1-3-11(13)22)6-17(19,26-27-18)15(24)20(14)18/h1-5,9-14,21-23H,6-7H2/t9-,10+,11+,12+,13+,14+,17-,18-/m1/s1
|
|
| InChIKey |
QQJSAUCLZJFHSB-ZOSOKUFGSA-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: | 406.49 | ALogp: | -0.2 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.3 | Aromatic Rings: | 7 |
| Heavy Atoms: | 27 | QED Weighted: | 0.39 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.115 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.871 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.25 | Plasma Protein Binding (PPB): | 41.68% |
| Volume Distribution (VD): | 0.886 | Fu: | 56.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.201 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.828 | CYP2C9-substrate: | 0.768 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.078 |
| CYP3A4-inhibitor: | 0.357 | CYP3A4-substrate: | 0.978 |
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ADMET: Excretion
| Clearance (CL): | 4.441 | Half-life (T1/2): | 0.095 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.064 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.902 | Maximum Recommended Daily Dose: | 0.589 |
| Skin Sensitization: | 0.216 | Carcinogencity: | 0.823 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.439 |
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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 | ||
| ENC000134 |  |
0.506 | D0WE3O |  |
0.193 | ||
| ENC003809 |  |
0.481 | D0W7RJ |  |
0.192 | ||
| ENC003573 |  |
0.423 | D03IKT |  |
0.189 | ||
| ENC003617 |  |
0.373 | D0V9DZ |  |
0.183 | ||
| ENC000993 |  |
0.353 | D08PIQ |  |
0.183 | ||
| ENC005509 |  |
0.343 | D0F1EX |  |
0.180 | ||
| ENC006009 |  |
0.343 | D03DIG |  |
0.178 | ||
| ENC003438 |  |
0.316 | D0D1SG |  |
0.176 | ||
| ENC003596 |  |
0.274 | D0Z1FX |  |
0.174 | ||
| ENC003545 |  |
0.259 | D0I5DS |  |
0.173 | ||