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Name |
Spirobrocazine C
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Molecular Formula | C18H14N2O4 | |
IUPAC Name* |
(2R,6'Z)-6'-[(2-hydroxyphenyl)methylidene]spiro[3H-1-benzofuran-2,3'-piperazine]-2',5'-dione
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SMILES |
C1C2=CC=CC=C2O[C@@]13C(=O)N/C(=C\C4=CC=CC=C4O)/C(=O)N3
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InChI |
InChI=1S/C18H14N2O4/c21-14-7-3-1-5-11(14)9-13-16(22)20-18(17(23)19-13)10-12-6-2-4-8-15(12)24-18/h1-9,21H,10H2,(H,19,23)(H,20,22)/b13-9-/t18-/m1/s1
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InChIKey |
OMZTVPPJRIMQEW-YVJSUPCUSA-N
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Synonyms |
Spirobrocazine C; CHEMBL4578474; J3.558.894I
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CAS | NA | |
PubChem CID | 132600336 | |
ChEMBL ID | CHEMBL4578474 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 322.3 | ALogp: | 2.1 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.7 | Aromatic Rings: | 4 |
Heavy Atoms: | 24 | QED Weighted: | 0.699 |
Caco-2 Permeability: | -5.043 | MDCK Permeability: | 0.00002870 |
Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.022 |
30% Bioavailability (F30%): | 0.07 |
Blood-Brain-Barrier Penetration (BBB): | 0.601 | Plasma Protein Binding (PPB): | 95.26% |
Volume Distribution (VD): | 0.311 | Fu: | 4.46% |
CYP1A2-inhibitor: | 0.29 | CYP1A2-substrate: | 0.274 |
CYP2C19-inhibitor: | 0.562 | CYP2C19-substrate: | 0.188 |
CYP2C9-inhibitor: | 0.68 | CYP2C9-substrate: | 0.958 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.54 |
CYP3A4-inhibitor: | 0.374 | CYP3A4-substrate: | 0.687 |
Clearance (CL): | 9.753 | Half-life (T1/2): | 0.9 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.293 |
Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.102 |
Rat Oral Acute Toxicity: | 0.376 | Maximum Recommended Daily Dose: | 0.019 |
Skin Sensitization: | 0.093 | Carcinogencity: | 0.704 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
Respiratory Toxicity: | 0.015 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003439 | ![]() |
0.505 | D0E4DW | ![]() |
0.378 | ||
ENC003438 | ![]() |
0.388 | D0QL3P | ![]() |
0.337 | ||
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ENC000171 | ![]() |
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0.327 | ||
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0.365 | D0Y0JH | ![]() |
0.326 | ||
ENC004648 | ![]() |
0.351 | D08FTG | ![]() |
0.326 | ||
ENC003110 | ![]() |
0.347 | D02TJS | ![]() |
0.321 | ||
ENC002717 | ![]() |
0.343 | D0QV5T | ![]() |
0.316 | ||
ENC003390 | ![]() |
0.340 | D0E3OF | ![]() |
0.314 | ||
ENC003111 | ![]() |
0.340 | D04QZD | ![]() |
0.309 |