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Name |
xylariasin A
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Molecular Formula | C30H37NO4 | |
IUPAC Name* |
(16-benzyl-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl)acetate
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SMILES |
CC(=O)OC1C=CC(C)C(=O)C(C)CC=CC2C=C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
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InChI |
InChI=1S/C30H37NO4/c1-18-10-9-13-24-16-20(3)21(4)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)28(18)33/h6-9,11-16,18-19,21,24-27H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,19-,21+,24-,25-,26+,27-,30+/m0/s1
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InChIKey |
HEMXQQRRRWXXRD-PGVKVVDWSA-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: | 475.63 | ALogp: | 4.8 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.5 | Aromatic Rings: | 4 |
Heavy Atoms: | 35 | QED Weighted: | 0.48 |
Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00003260 |
Pgp-inhibitor: | 0.966 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.01 |
Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 97.28% |
Volume Distribution (VD): | 1.715 | Fu: | 2.66% |
CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.125 |
CYP2C19-inhibitor: | 0.735 | CYP2C19-substrate: | 0.333 |
CYP2C9-inhibitor: | 0.737 | CYP2C9-substrate: | 0.082 |
CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.276 |
CYP3A4-inhibitor: | 0.948 | CYP3A4-substrate: | 0.636 |
Clearance (CL): | 8.144 | Half-life (T1/2): | 0.053 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.036 |
Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.027 |
Rat Oral Acute Toxicity: | 0.53 | Maximum Recommended Daily Dose: | 0.526 |
Skin Sensitization: | 0.023 | Carcinogencity: | 0.023 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
Respiratory Toxicity: | 0.965 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004444 | 0.798 | D01TSI | 0.257 | ||||
ENC005440 | 0.798 | D09NNH | 0.250 | ||||
ENC005441 | 0.796 | D0V3ZA | 0.250 | ||||
ENC003300 | 0.766 | D0OB1J | 0.245 | ||||
ENC004542 | 0.735 | D0IN7I | 0.245 | ||||
ENC001922 | 0.732 | D0T0KA | 0.244 | ||||
ENC002828 | 0.728 | D0SP3D | 0.243 | ||||
ENC005442 | 0.686 | D0TB8C | 0.243 | ||||
ENC002622 | 0.670 | D0G1VX | 0.241 | ||||
ENC006059 | 0.630 | D0W7RJ | 0.241 |