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Name |
(-)-balticol A
|
Molecular Formula | C14H16O5 | |
IUPAC Name* |
4,8-dihydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one
|
|
SMILES |
COc1cc(O)c2c(c1)C(O)C(CC(C)=O)CC2=O
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|
InChI |
InChI=1S/C14H16O5/c1-7(15)3-8-4-11(16)13-10(14(8)18)5-9(19-2)6-12(13)17/h5-6,8,14,17-18H,3-4H2,1-2H3/t8-,14+/m1/s1
|
|
InChIKey |
YYYQERYXAQFNMH-CLAHSXSESA-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: | 264.28 | ALogp: | 1.6 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.874 |
Caco-2 Permeability: | -5.096 | MDCK Permeability: | 0.00000535 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.038 |
Human Intestinal Absorption (HIA): | 0.115 | 20% Bioavailability (F20%): | 0.338 |
30% Bioavailability (F30%): | 0.978 |
Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 95.57% |
Volume Distribution (VD): | 0.542 | Fu: | 7.09% |
CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.932 |
CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.126 |
CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.854 |
CYP2D6-inhibitor: | 0.439 | CYP2D6-substrate: | 0.604 |
CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.178 |
Clearance (CL): | 14.006 | Half-life (T1/2): | 0.838 |
hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.068 |
Drug-inuced Liver Injury (DILI): | 0.137 | AMES Toxicity: | 0.594 |
Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.746 |
Skin Sensitization: | 0.939 | Carcinogencity: | 0.032 |
Eye Corrosion: | 0.014 | Eye Irritation: | 0.925 |
Respiratory Toxicity: | 0.258 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC006044 | 0.737 | D07MGA | 0.302 | ||||
ENC006046 | 0.732 | D05CKR | 0.269 | ||||
ENC006047 | 0.649 | D0DJ1B | 0.241 | ||||
ENC002669 | 0.541 | D0AN7B | 0.238 | ||||
ENC006043 | 0.486 | D09PJX | 0.237 | ||||
ENC004047 | 0.479 | D0I9HF | 0.234 | ||||
ENC002898 | 0.447 | D0U0OT | 0.230 | ||||
ENC006107 | 0.444 | D0O1UZ | 0.226 | ||||
ENC005853 | 0.444 | D09DHY | 0.224 | ||||
ENC003216 | 0.444 | D07MEH | 0.220 |