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Name |
Nalgiovensin
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Molecular Formula | C18H16O6 | |
IUPAC Name* |
1,8-dihydroxy-3-(2-hydroxypropyl)-6-methoxyanthracene-9,10-dione
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SMILES |
CC(CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O
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InChI |
InChI=1S/C18H16O6/c1-8(19)3-9-4-11-15(13(20)5-9)18(23)16-12(17(11)22)6-10(24-2)7-14(16)21/h4-8,19-21H,3H2,1-2H3
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InChIKey |
YAPGYRNJMRQZTJ-UHFFFAOYSA-N
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Synonyms |
Nalgiovensin; 569-04-0
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CAS | NA | |
PubChem CID | 12313085 | |
ChEMBL ID | NA |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 328.3 | ALogp: | 2.7 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 24 | QED Weighted: | 0.682 |
Caco-2 Permeability: | -5.191 | MDCK Permeability: | 0.00000531 |
Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.868 |
Human Intestinal Absorption (HIA): | 0.105 | 20% Bioavailability (F20%): | 0.876 |
30% Bioavailability (F30%): | 0.881 |
Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 95.68% |
Volume Distribution (VD): | 0.498 | Fu: | 9.11% |
CYP1A2-inhibitor: | 0.942 | CYP1A2-substrate: | 0.91 |
CYP2C19-inhibitor: | 0.076 | CYP2C19-substrate: | 0.063 |
CYP2C9-inhibitor: | 0.635 | CYP2C9-substrate: | 0.821 |
CYP2D6-inhibitor: | 0.241 | CYP2D6-substrate: | 0.354 |
CYP3A4-inhibitor: | 0.12 | CYP3A4-substrate: | 0.133 |
Clearance (CL): | 11.099 | Half-life (T1/2): | 0.841 |
hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.134 |
Drug-inuced Liver Injury (DILI): | 0.928 | AMES Toxicity: | 0.566 |
Rat Oral Acute Toxicity: | 0.066 | Maximum Recommended Daily Dose: | 0.806 |
Skin Sensitization: | 0.92 | Carcinogencity: | 0.025 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.92 |
Respiratory Toxicity: | 0.092 |
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