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Name |
4a(5)-anhydropalmarumycin CE2
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Molecular Formula | C20H18O4 | |
IUPAC Name* |
5-hydroxyspiro[2,3,4a,5,6,7-hexahydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
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SMILES |
O=C1CCC2(Oc3cccc4cccc(c34)O2)C2C1=CCCC2O
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InChI |
InChI=1S/C20H18O4/c21-14-10-11-20(19-13(14)6-3-7-15(19)22)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-2,4-6,8-9,15,19,22H,3,7,10-11H2/t15-,19+/m1/s1
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InChIKey |
SOLHVTKLNXZXSY-BEFAXECRSA-N
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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 | |
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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: | 322.36 | ALogp: | 3.4 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 55.8 | Aromatic Rings: | 5 |
Heavy Atoms: | 24 | QED Weighted: | 0.792 |
Caco-2 Permeability: | -4.654 | MDCK Permeability: | 0.00002160 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.013 |
30% Bioavailability (F30%): | 0.165 |
Blood-Brain-Barrier Penetration (BBB): | 0.922 | Plasma Protein Binding (PPB): | 97.07% |
Volume Distribution (VD): | 0.998 | Fu: | 2.82% |
CYP1A2-inhibitor: | 0.484 | CYP1A2-substrate: | 0.539 |
CYP2C19-inhibitor: | 0.759 | CYP2C19-substrate: | 0.329 |
CYP2C9-inhibitor: | 0.396 | CYP2C9-substrate: | 0.925 |
CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.65 |
CYP3A4-inhibitor: | 0.657 | CYP3A4-substrate: | 0.24 |
Clearance (CL): | 14.353 | Half-life (T1/2): | 0.279 |
hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.564 |
Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.359 |
Rat Oral Acute Toxicity: | 0.674 | Maximum Recommended Daily Dose: | 0.122 |
Skin Sensitization: | 0.092 | Carcinogencity: | 0.877 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
Respiratory Toxicity: | 0.27 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003642 | 0.892 | D08CCE | 0.262 | ||||
ENC003287 | 0.732 | D00JRA | 0.255 | ||||
ENC003288 | 0.732 | D06ZEE | 0.252 | ||||
ENC003289 | 0.686 | D09IOI | 0.250 | ||||
ENC003290 | 0.667 | D06TJJ | 0.246 | ||||
ENC003417 | 0.614 | D0U5OE | 0.245 | ||||
ENC001972 | 0.578 | D0O6IZ | 0.242 | ||||
ENC003415 | 0.571 | D05MQK | 0.242 | ||||
ENC003413 | 0.571 | D06GDY | 0.237 | ||||
ENC003412 | 0.571 | D0G3AQ | 0.236 |