NPs Basic Information
|
Name |
Spirobrocazine A
|
| Molecular Formula | C19H18N2O4S | |
| IUPAC Name* |
(3S,5aS,6S,10aR)-6-hydroxy-10a-methylsulfanylspiro[2,5a,6,10-tetrahydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione
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| SMILES |
CS[C@@]12CC3=CC=C[C@@H]([C@H]3N1C(=O)[C@@]4(CC5=CC=CC=C5O4)NC2=O)O
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| InChI |
InChI=1S/C19H18N2O4S/c1-26-19-10-12-6-4-7-13(22)15(12)21(19)17(24)18(20-16(19)23)9-11-5-2-3-8-14(11)25-18/h2-8,13,15,22H,9-10H2,1H3,(H,20,23)/t13-,15-,18-,19+/m0/s1
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| InChIKey |
QFWGYIKIPBTLBM-KNEBKQPDSA-N
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|
| Synonyms |
Spirobrocazine A; J3.558.892B
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|
| CAS | NA | |
| PubChem CID | 132600334 | |
| 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: | 370.4 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.781 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.176 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.076 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.042 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 87.21% |
| Volume Distribution (VD): | 1.047 | Fu: | 12.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.296 | CYP2C19-substrate: | 0.865 |
| CYP2C9-inhibitor: | 0.747 | CYP2C9-substrate: | 0.118 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.72 | CYP3A4-substrate: | 0.955 |
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ADMET: Excretion
| Clearance (CL): | 10.345 | Half-life (T1/2): | 0.702 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.205 |
| Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.748 | Maximum Recommended Daily Dose: | 0.936 |
| Skin Sensitization: | 0.621 | Carcinogencity: | 0.91 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.528 |
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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 | ||
| ENC003439 |  |
0.574 | D08EOD |  |
0.264 | ||
| ENC003035 |  |
0.477 | D00JRA |  |
0.257 | ||
| ENC000993 |  |
0.432 | D07RGW |  |
0.255 | ||
| ENC006009 |  |
0.424 | D08UMH |  |
0.255 | ||
| ENC005509 |  |
0.424 | D0Z9NZ |  |
0.253 | ||
| ENC003440 |  |
0.388 | D05MQK |  |
0.244 | ||
| ENC003617 |  |
0.380 | D04QZD |  |
0.243 | ||
| ENC000134 |  |
0.347 | D0QL3P |  |
0.243 | ||
| ENC003595 |  |
0.344 | D06BYV |  |
0.242 | ||
| ENC004039 |  |
0.322 | D08CCE |  |
0.241 | ||