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Name |
Sclerazaphilone G
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Molecular Formula | C23H28O5 | |
IUPAC Name* |
3-acetyl-6-(3,5-dimethylhepta-1,3-dienyl)-9a-methyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
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SMILES |
CCC(C)C=C(C)C=CC1=CC2=C(CO1)C(=O)C1(C)OC(=O)C(C(C)=O)C1C2
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InChI |
InChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-10,13,19-20H,6,11-12H2,1-5H3/b8-7+,14-9+/t13-,19+,20-,23-/m0/s1
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InChIKey |
PEPIUEQVPUZTPI-CLEAALBXSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 384.47 | ALogp: | 3.9 |
HBD: | 0 | HBA: | 5 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
Heavy Atoms: | 28 | QED Weighted: | 0.396 |
Caco-2 Permeability: | -4.859 | MDCK Permeability: | 0.00002290 |
Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.944 |
30% Bioavailability (F30%): | 0.154 |
Blood-Brain-Barrier Penetration (BBB): | 0.318 | Plasma Protein Binding (PPB): | 92.80% |
Volume Distribution (VD): | 1.76 | Fu: | 6.23% |
CYP1A2-inhibitor: | 0.149 | CYP1A2-substrate: | 0.35 |
CYP2C19-inhibitor: | 0.781 | CYP2C19-substrate: | 0.903 |
CYP2C9-inhibitor: | 0.606 | CYP2C9-substrate: | 0.041 |
CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.228 |
CYP3A4-inhibitor: | 0.925 | CYP3A4-substrate: | 0.84 |
Clearance (CL): | 12.586 | Half-life (T1/2): | 0.2 |
hERG Blockers: | 0.25 | Human Hepatotoxicity (H-HT): | 0.915 |
Drug-inuced Liver Injury (DILI): | 0.484 | AMES Toxicity: | 0.033 |
Rat Oral Acute Toxicity: | 0.555 | Maximum Recommended Daily Dose: | 0.953 |
Skin Sensitization: | 0.953 | Carcinogencity: | 0.332 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.577 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002208 | ![]() |
0.574 | D0B1IP | ![]() |
0.217 | ||
ENC002331 | ![]() |
0.540 | D00DKK | ![]() |
0.216 | ||
ENC001877 | ![]() |
0.480 | D0G3PI | ![]() |
0.216 | ||
ENC001871 | ![]() |
0.480 | D02DGU | ![]() |
0.216 | ||
ENC002010 | ![]() |
0.453 | D0S7WX | ![]() |
0.209 | ||
ENC001841 | ![]() |
0.451 | D05QDC | ![]() |
0.207 | ||
ENC001875 | ![]() |
0.443 | D0F2AK | ![]() |
0.202 | ||
ENC002178 | ![]() |
0.437 | D0L7AS | ![]() |
0.200 | ||
ENC002613 | ![]() |
0.426 | D0V2JK | ![]() |
0.200 | ||
ENC001884 | ![]() |
0.423 | D0EP0C | ![]() |
0.198 |