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Name |
Penicimenolidyu B
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Molecular Formula | C13H16O7 | |
IUPAC Name* |
(3-hydroxy-4-methoxy-4-oxobutyl) 2,4-dihydroxy-6-methylbenzoate
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|
SMILES |
CC1=CC(=CC(=C1C(=O)OCCC(C(=O)OC)O)O)O
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InChI |
InChI=1S/C13H16O7/c1-7-5-8(14)6-10(16)11(7)13(18)20-4-3-9(15)12(17)19-2/h5-6,9,14-16H,3-4H2,1-2H3
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|
InChIKey |
BQDWYWGYJZDXQX-UHFFFAOYSA-N
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|
Synonyms |
Penicimenolidyu B
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|
CAS | NA | |
PubChem CID | 146684381 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 284.26 | ALogp: | 1.6 |
HBD: | 3 | HBA: | 7 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 113.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.688 |
Caco-2 Permeability: | -5.064 | MDCK Permeability: | 0.00001900 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.113 |
Human Intestinal Absorption (HIA): | 0.274 | 20% Bioavailability (F20%): | 0.451 |
30% Bioavailability (F30%): | 0.932 |
Blood-Brain-Barrier Penetration (BBB): | 0.593 | Plasma Protein Binding (PPB): | 63.77% |
Volume Distribution (VD): | 0.756 | Fu: | 46.61% |
CYP1A2-inhibitor: | 0.846 | CYP1A2-substrate: | 0.61 |
CYP2C19-inhibitor: | 0.109 | CYP2C19-substrate: | 0.063 |
CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.815 |
CYP2D6-inhibitor: | 0.126 | CYP2D6-substrate: | 0.241 |
CYP3A4-inhibitor: | 0.3 | CYP3A4-substrate: | 0.155 |
Clearance (CL): | 11.832 | Half-life (T1/2): | 0.929 |
hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.033 |
Drug-inuced Liver Injury (DILI): | 0.421 | AMES Toxicity: | 0.029 |
Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.207 |
Skin Sensitization: | 0.349 | Carcinogencity: | 0.012 |
Eye Corrosion: | 0.014 | Eye Irritation: | 0.747 |
Respiratory Toxicity: | 0.24 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004205 | 0.712 | D0U0OT | 0.310 | ||||
ENC002155 | 0.635 | D02UFG | 0.257 | ||||
ENC002653 | 0.591 | D0Y6KO | 0.253 | ||||
ENC000729 | 0.582 | D0I5HV | 0.253 | ||||
ENC005228 | 0.581 | D0O6KE | 0.253 | ||||
ENC002928 | 0.581 | D0M8RC | 0.250 | ||||
ENC003332 | 0.508 | D0J1VY | 0.247 | ||||
ENC005900 | 0.475 | D0YF3X | 0.244 | ||||
ENC000674 | 0.474 | D0XN1F | 0.241 | ||||
ENC005901 | 0.468 | D08HVR | 0.233 |