![]() |
Name |
xylarodon C
|
Molecular Formula | C12H18O5 | |
IUPAC Name* |
4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one
|
|
SMILES |
CCCC1OCC2=C(C(O)C(O)CC2=O)C1O
|
|
InChI |
InChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9-,11-,12-/m0/s1
|
|
InChIKey |
PQSAQAWQBGVJOF-QSFUFRPTSA-N
|
|
Synonyms |
NA
|
|
CAS | NA | |
PubChem CID | NA | |
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: | 242.27 | ALogp: | -0.5 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 17 | QED Weighted: | 0.633 |
Caco-2 Permeability: | -4.8 | MDCK Permeability: | 0.00015931 |
Pgp-inhibitor: | 0.091 | Pgp-substrate: | 0.852 |
Human Intestinal Absorption (HIA): | 0.289 | 20% Bioavailability (F20%): | 0.028 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.793 | Plasma Protein Binding (PPB): | 22.24% |
Volume Distribution (VD): | 1.448 | Fu: | 72.14% |
CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.149 |
CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.301 |
CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.409 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.172 |
CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.108 |
Clearance (CL): | 3.652 | Half-life (T1/2): | 0.867 |
hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.109 |
Drug-inuced Liver Injury (DILI): | 0.404 | AMES Toxicity: | 0.116 |
Rat Oral Acute Toxicity: | 0.698 | Maximum Recommended Daily Dose: | 0.031 |
Skin Sensitization: | 0.117 | Carcinogencity: | 0.088 |
Eye Corrosion: | 0.012 | Eye Irritation: | 0.046 |
Respiratory Toxicity: | 0.689 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003431 | ![]() |
1.000 | D0Z4EI | ![]() |
0.250 | ||
ENC001986 | ![]() |
0.603 | D0HR8Z | ![]() |
0.246 | ||
ENC004516 | ![]() |
0.386 | D07HZY | ![]() |
0.241 | ||
ENC004515 | ![]() |
0.386 | D0CL9S | ![]() |
0.227 | ||
ENC005292 | ![]() |
0.369 | D0Q0EX | ![]() |
0.216 | ||
ENC004511 | ![]() |
0.318 | D0R0ZL | ![]() |
0.216 | ||
ENC005831 | ![]() |
0.308 | D05ZYM | ![]() |
0.214 | ||
ENC005833 | ![]() |
0.307 | D01WUA | ![]() |
0.214 | ||
ENC002782 | ![]() |
0.306 | D04VIS | ![]() |
0.213 | ||
ENC003241 | ![]() |
0.304 | D0R2KF | ![]() |
0.213 |