|
Name |
6,8-Di-O-methylaverufin
|
Molecular Formula | C22H20O7 | |
IUPAC Name* |
3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
|
|
SMILES |
CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)OC
|
|
InChI |
InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3
|
|
InChIKey |
UOWSTUZKQCORDT-UHFFFAOYSA-N
|
|
Synonyms |
6,8-Di-O-methylaverufin; 6,8-dimethyl-averufin; Antibiotic SIPI 8917-I; SIPI 8917-I; CHEBI:175162; BS-1291; 3,2-[Oxy(2-methyltetrahydro-2H-pyran-2,6-diyl)]-1-hydroxy-6,8-dimethoxy-9,10-anthraquinone; 3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
|
|
CAS | 61470-56-2 | |
PubChem CID | 14078639 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
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 |
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: | 396.4 | ALogp: | 3.6 |
HBD: | 1 | HBA: | 7 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 91.3 | Aromatic Rings: | 5 |
Heavy Atoms: | 29 | QED Weighted: | 0.692 |
Caco-2 Permeability: | -5.14 | MDCK Permeability: | 0.00002010 |
Pgp-inhibitor: | 0.854 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.009 |
Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 90.45% |
Volume Distribution (VD): | 0.517 | Fu: | 16.78% |
CYP1A2-inhibitor: | 0.755 | CYP1A2-substrate: | 0.916 |
CYP2C19-inhibitor: | 0.143 | CYP2C19-substrate: | 0.304 |
CYP2C9-inhibitor: | 0.5 | CYP2C9-substrate: | 0.832 |
CYP2D6-inhibitor: | 0.39 | CYP2D6-substrate: | 0.749 |
CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.159 |
Clearance (CL): | 7.721 | Half-life (T1/2): | 0.401 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.734 |
Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.596 |
Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.55 |
Skin Sensitization: | 0.701 | Carcinogencity: | 0.801 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.077 |
Respiratory Toxicity: | 0.672 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004539 | 0.828 | D01XWG | 0.324 | ||||
ENC002439 | 0.783 | D07VLY | 0.308 | ||||
ENC001429 | 0.696 | D0C9XJ | 0.308 | ||||
ENC005076 | 0.677 | D0T8EH | 0.296 | ||||
ENC003182 | 0.529 | D0C1SF | 0.292 | ||||
ENC002434 | 0.524 | D0N1FS | 0.283 | ||||
ENC005543 | 0.495 | D06GCK | 0.282 | ||||
ENC003228 | 0.495 | D0L1JW | 0.278 | ||||
ENC001063 | 0.472 | D04TDQ | 0.277 | ||||
ENC001504 | 0.469 | D0T5XN | 0.276 |