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Name |
Guignardone A
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Molecular Formula | C17H22O4 | |
IUPAC Name* |
(1S,4R,7R,8S,12R)-12-hydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
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SMILES |
CC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C
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InChI |
InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1
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InChIKey |
PDDUOBCTLLRRFF-AWKHGQQRSA-N
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Synonyms |
Guignardone A; CHEMBL3752158
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CAS | NA | |
PubChem CID | 50905842 | |
ChEMBL ID | CHEMBL3752158 |
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: | 290.4 | ALogp: | 1.6 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 55.8 | Aromatic Rings: | 4 |
Heavy Atoms: | 21 | QED Weighted: | 0.754 |
Caco-2 Permeability: | -4.794 | MDCK Permeability: | 0.00001520 |
Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.047 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.01 |
30% Bioavailability (F30%): | 0.071 |
Blood-Brain-Barrier Penetration (BBB): | 0.447 | Plasma Protein Binding (PPB): | 67.43% |
Volume Distribution (VD): | 1.635 | Fu: | 30.44% |
CYP1A2-inhibitor: | 0.092 | CYP1A2-substrate: | 0.65 |
CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.818 |
CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.043 |
CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.129 |
CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.591 |
Clearance (CL): | 3.872 | Half-life (T1/2): | 0.193 |
hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.791 |
Drug-inuced Liver Injury (DILI): | 0.817 | AMES Toxicity: | 0.518 |
Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.766 |
Skin Sensitization: | 0.372 | Carcinogencity: | 0.71 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.137 |
Respiratory Toxicity: | 0.423 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC006127 | ![]() |
0.841 | D0C7JF | ![]() |
0.277 | ||
ENC003341 | ![]() |
0.764 | D0U3GL | ![]() |
0.253 | ||
ENC002721 | ![]() |
0.758 | D04GJN | ![]() |
0.248 | ||
ENC003340 | ![]() |
0.686 | D0Q4SD | ![]() |
0.246 | ||
ENC002720 | ![]() |
0.686 | D0W3OS | ![]() |
0.245 | ||
ENC006126 | ![]() |
0.671 | D0A2AJ | ![]() |
0.241 | ||
ENC003344 | ![]() |
0.625 | D06AEO | ![]() |
0.240 | ||
ENC003657 | ![]() |
0.595 | D0D2VS | ![]() |
0.240 | ||
ENC006129 | ![]() |
0.558 | D04SFH | ![]() |
0.235 | ||
ENC003594 | ![]() |
0.556 | D0I2SD | ![]() |
0.235 |