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Name |
Macrosporin
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Molecular Formula | C16H12O5 | |
IUPAC Name* |
1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
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SMILES |
CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
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InChI |
InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3
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InChIKey |
FKTPLNFTYJEAAB-UHFFFAOYSA-N
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Synonyms |
Macrosporin; 22225-67-8; 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione; 1,7-dihydroxy-3-methoxy-6-methyl-9,10-anthraquinone; 1,7-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione; CHEMBL463054; SCHEMBL16227189; 9,10-Anthracenedione, 1,7-dihydroxy-3-methoxy-6-methyl-; DTXSID50176769; BDBM50480484; J-014592; Q63392820; 1,7-DIHYDROXY-3-METHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
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CAS | 22225-67-8 | |
PubChem CID | 159926 | |
ChEMBL ID | CHEMBL463054 |
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: | 284.26 | ALogp: | 3.0 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 21 | QED Weighted: | 0.717 |
Caco-2 Permeability: | -5.011 | MDCK Permeability: | 0.00001590 |
Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.011 |
30% Bioavailability (F30%): | 0.994 |
Blood-Brain-Barrier Penetration (BBB): | 0.072 | Plasma Protein Binding (PPB): | 99.55% |
Volume Distribution (VD): | 0.451 | Fu: | 1.18% |
CYP1A2-inhibitor: | 0.935 | CYP1A2-substrate: | 0.879 |
CYP2C19-inhibitor: | 0.176 | CYP2C19-substrate: | 0.061 |
CYP2C9-inhibitor: | 0.57 | CYP2C9-substrate: | 0.502 |
CYP2D6-inhibitor: | 0.269 | CYP2D6-substrate: | 0.255 |
CYP3A4-inhibitor: | 0.658 | CYP3A4-substrate: | 0.172 |
Clearance (CL): | 8.472 | Half-life (T1/2): | 0.261 |
hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.057 |
Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.837 |
Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.938 |
Skin Sensitization: | 0.102 | Carcinogencity: | 0.556 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.948 |
Respiratory Toxicity: | 0.086 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005227 | ![]() |
1.000 | D07MGA | ![]() |
0.326 | ||
ENC002296 | ![]() |
0.762 | D0N1FS | ![]() |
0.300 | ||
ENC000362 | ![]() |
0.727 | D06GCK | ![]() |
0.299 | ||
ENC002089 | ![]() |
0.697 | D04AIT | ![]() |
0.278 | ||
ENC000966 | ![]() |
0.681 | D0K8KX | ![]() |
0.272 | ||
ENC000336 | ![]() |
0.657 | D0AZ8C | ![]() |
0.260 | ||
ENC001497 | ![]() |
0.648 | D01XDL | ![]() |
0.250 | ||
ENC002229 | ![]() |
0.627 | D09WKB | ![]() |
0.247 | ||
ENC005280 | ![]() |
0.588 | D01XWG | ![]() |
0.240 | ||
ENC002031 | ![]() |
0.583 | D03GET | ![]() |
0.240 |