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Name |
Sydowianumol B
|
Molecular Formula | C16H22O4 | |
IUPAC Name* |
(3R)-3-heptyl-7,8-dihydroxy-1H-isochromen-4-one
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|
SMILES |
CCCCCCC[C@@H]1C(=O)C2=C(CO1)C(=C(C=C2)O)O
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|
InChI |
InChI=1S/C16H22O4/c1-2-3-4-5-6-7-14-16(19)11-8-9-13(17)15(18)12(11)10-20-14/h8-9,14,17-18H,2-7,10H2,1H3/t14-/m1/s1
|
|
InChIKey |
LPPCJEWAWJFATQ-CQSZACIVSA-N
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|
Synonyms |
Sydowianumol B
|
|
CAS | NA | |
PubChem CID | 146684246 | |
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: | 278.34 | ALogp: | 3.9 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.602 |
Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00002290 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.957 |
30% Bioavailability (F30%): | 0.983 |
Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 97.22% |
Volume Distribution (VD): | 0.402 | Fu: | 2.45% |
CYP1A2-inhibitor: | 0.764 | CYP1A2-substrate: | 0.766 |
CYP2C19-inhibitor: | 0.516 | CYP2C19-substrate: | 0.216 |
CYP2C9-inhibitor: | 0.384 | CYP2C9-substrate: | 0.412 |
CYP2D6-inhibitor: | 0.524 | CYP2D6-substrate: | 0.472 |
CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.128 |
Clearance (CL): | 4.775 | Half-life (T1/2): | 0.824 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.161 |
Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.778 |
Rat Oral Acute Toxicity: | 0.461 | Maximum Recommended Daily Dose: | 0.026 |
Skin Sensitization: | 0.936 | Carcinogencity: | 0.431 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.88 |
Respiratory Toxicity: | 0.171 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002006 | 0.521 | D0L7AS | 0.287 | ||||
ENC002062 | 0.514 | D07UHS | 0.269 | ||||
ENC002053 | 0.500 | D0O1UZ | 0.266 | ||||
ENC001477 | 0.392 | D0XN8C | 0.264 | ||||
ENC005187 | 0.373 | D0I4DQ | 0.263 | ||||
ENC005995 | 0.362 | D04VKS | 0.252 | ||||
ENC004508 | 0.355 | D03ZJE | 0.250 | ||||
ENC002935 | 0.354 | D00CTS | 0.250 | ||||
ENC003233 | 0.353 | D0P1FO | 0.250 | ||||
ENC000863 | 0.349 | D01WUA | 0.250 |