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Name |
Fusarubin methyl ether
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Molecular Formula | C16H16O7 | |
IUPAC Name* |
(3S)-6,9-dihydroxy-3,7-dimethoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
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SMILES |
C[C@]1(CC2=C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)OC
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InChI |
InChI=1S/C16H16O7/c1-16(22-3)5-7-8(6-23-16)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h4,17,20H,5-6H2,1-3H3/t16-/m0/s1
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InChIKey |
CJSFAAOEUUKNEL-INIZCTEOSA-N
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Synonyms |
Fusarubin methyl ether
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|
CAS | NA | |
PubChem CID | 163184438 | |
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 | |
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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: | 320.29 | ALogp: | 1.7 |
HBD: | 2 | HBA: | 7 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.804 |
Caco-2 Permeability: | -5.326 | MDCK Permeability: | 0.00000923 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.018 |
30% Bioavailability (F30%): | 0.129 |
Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 91.70% |
Volume Distribution (VD): | 0.93 | Fu: | 11.67% |
CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.952 |
CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.091 |
CYP2C9-inhibitor: | 0.169 | CYP2C9-substrate: | 0.781 |
CYP2D6-inhibitor: | 0.282 | CYP2D6-substrate: | 0.206 |
CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.314 |
Clearance (CL): | 4.015 | Half-life (T1/2): | 0.887 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.277 |
Drug-inuced Liver Injury (DILI): | 0.688 | AMES Toxicity: | 0.633 |
Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.068 |
Skin Sensitization: | 0.52 | Carcinogencity: | 0.936 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.195 |
Respiratory Toxicity: | 0.864 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC006067 | 0.789 | D01XWG | 0.299 | ||||
ENC003511 | 0.640 | D06GCK | 0.297 | ||||
ENC003044 | 0.603 | D0C1SF | 0.283 | ||||
ENC005550 | 0.597 | D0C9XJ | 0.282 | ||||
ENC003536 | 0.577 | D07VLY | 0.282 | ||||
ENC006066 | 0.564 | D07MGA | 0.281 | ||||
ENC006087 | 0.550 | D0T5XN | 0.252 | ||||
ENC000880 | 0.526 | D01XDL | 0.250 | ||||
ENC001504 | 0.525 | D0T8EH | 0.247 | ||||
ENC006089 | 0.500 | D0J4IX | 0.240 |