|
Name |
Pestalactone A
|
Molecular Formula | C14H16O6 | |
IUPAC Name* |
10,12-dihydroxy-6-methoxy-6,11-dimethyl-3,7-dioxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-2-one
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|
SMILES |
COC1(C)OCc2c(O)c(C)c(O)c3c2C1COC3=O
|
|
InChI |
InChI=1S/C14H16O6/c1-6-11(15)7-4-20-14(2,18-3)8-5-19-13(17)10(9(7)8)12(6)16/h8,15-16H,4-5H2,1-3H3/t8-,14+/m0/s1
|
|
InChIKey |
FSMNGTHENZUVDR-RMLUDKJBSA-N
|
|
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 280.28 | ALogp: | 1.6 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.766 |
Caco-2 Permeability: | -4.789 | MDCK Permeability: | 0.00001090 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.078 |
Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.039 |
30% Bioavailability (F30%): | 0.569 |
Blood-Brain-Barrier Penetration (BBB): | 0.478 | Plasma Protein Binding (PPB): | 93.14% |
Volume Distribution (VD): | 1.279 | Fu: | 4.86% |
CYP1A2-inhibitor: | 0.13 | CYP1A2-substrate: | 0.885 |
CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.743 |
CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.553 |
CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.224 |
CYP3A4-inhibitor: | 0.086 | CYP3A4-substrate: | 0.338 |
Clearance (CL): | 11.207 | Half-life (T1/2): | 0.637 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.134 |
Drug-inuced Liver Injury (DILI): | 0.607 | AMES Toxicity: | 0.67 |
Rat Oral Acute Toxicity: | 0.265 | Maximum Recommended Daily Dose: | 0.035 |
Skin Sensitization: | 0.854 | Carcinogencity: | 0.618 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.48 |
Respiratory Toxicity: | 0.342 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005332 | 0.662 | D04FBR | 0.259 | ||||
ENC003029 | 0.468 | D06XZW | 0.217 | ||||
ENC005913 | 0.446 | D01XWG | 0.217 | ||||
ENC004362 | 0.446 | D07MGA | 0.211 | ||||
ENC002722 | 0.446 | D0J4IX | 0.208 | ||||
ENC004504 | 0.446 | D01XDL | 0.206 | ||||
ENC003148 | 0.429 | D0WY9N | 0.203 | ||||
ENC003354 | 0.424 | D07VLY | 0.203 | ||||
ENC001919 | 0.424 | D0C9XJ | 0.203 | ||||
ENC002233 | 0.420 | D04TDQ | 0.198 |