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Name |
2H-Pyran-2-one, 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxy-
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Molecular Formula | C10H14O5 | |
IUPAC Name* |
5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one
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SMILES |
CC[C@@H](C1=C(C(=CC(=O)O1)OC)CO)O
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InChI |
InChI=1S/C10H14O5/c1-3-7(12)10-6(5-11)8(14-2)4-9(13)15-10/h4,7,11-12H,3,5H2,1-2H3/t7-/m0/s1
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InChIKey |
JVACJZGMLHSRGA-ZETCQYMHSA-N
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Synonyms |
Annularin C; 628302-56-7; DTXSID30435669; 2H-Pyran-2-one, 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxy-
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CAS | 628302-56-7 | |
PubChem CID | 10104673 | |
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: | 214.21 | ALogp: | -0.8 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.781 |
Caco-2 Permeability: | -4.911 | MDCK Permeability: | 0.00023408 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.695 |
Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.044 |
30% Bioavailability (F30%): | 0.907 |
Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 24.53% |
Volume Distribution (VD): | 0.936 | Fu: | 62.17% |
CYP1A2-inhibitor: | 0.141 | CYP1A2-substrate: | 0.805 |
CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.598 |
CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.387 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.463 |
CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.345 |
Clearance (CL): | 7.925 | Half-life (T1/2): | 0.911 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.609 |
Drug-inuced Liver Injury (DILI): | 0.345 | AMES Toxicity: | 0.086 |
Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.232 |
Skin Sensitization: | 0.154 | Carcinogencity: | 0.2 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.064 |
Respiratory Toxicity: | 0.359 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001413 | 0.674 | D02XJY | 0.271 | ||||
ENC003311 | 0.673 | D07MUN | 0.237 | ||||
ENC003466 | 0.593 | D0Q9ON | 0.235 | ||||
ENC002732 | 0.577 | D02ZJI | 0.232 | ||||
ENC005637 | 0.564 | D0K5CB | 0.232 | ||||
ENC005632 | 0.518 | D09GYT | 0.231 | ||||
ENC002549 | 0.484 | D0E9CD | 0.228 | ||||
ENC005636 | 0.483 | D02PWM | 0.222 | ||||
ENC003262 | 0.472 | D06REO | 0.222 | ||||
ENC003474 | 0.456 | D08VYV | 0.221 |