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Name |
Palmarumycin C12
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Molecular Formula | C20H14O6 | |
IUPAC Name* |
(1'aS,7'S,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7'-triol
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SMILES |
C1=CC2=C3C(=C1)OC4([C@@H]5[C@@H](O5)[C@H](C6=C(C=CC(=C64)O)O)O)OC3=CC=C2
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InChI |
InChI=1S/C20H14O6/c21-10-7-8-11(22)16-15(10)17(23)18-19(24-18)20(16)25-12-5-1-3-9-4-2-6-13(26-20)14(9)12/h1-8,17-19,21-23H/t17-,18-,19-/m0/s1
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InChIKey |
YUSPOKSZSCPJJV-FHWLQOOXSA-N
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Synonyms |
Palmarumycin C12; (1'As,7'S,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7'-triol; (2'S,3'S,4'S)-2',3'-Epoxy-2',3'-dihydrospiro[naphtho[1,8-de]-1,3-dioxin-2,1'(4'H)-naphthalene]-4',5',8'-triol
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CAS | NA | |
PubChem CID | 10360496 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 350.3 | ALogp: | 2.3 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 91.7 | Aromatic Rings: | 6 |
Heavy Atoms: | 26 | QED Weighted: | 0.425 |
Caco-2 Permeability: | -5.187 | MDCK Permeability: | 0.00003420 |
Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.016 |
30% Bioavailability (F30%): | 0.155 |
Blood-Brain-Barrier Penetration (BBB): | 0.05 | Plasma Protein Binding (PPB): | 97.54% |
Volume Distribution (VD): | 0.516 | Fu: | 2.31% |
CYP1A2-inhibitor: | 0.165 | CYP1A2-substrate: | 0.105 |
CYP2C19-inhibitor: | 0.21 | CYP2C19-substrate: | 0.109 |
CYP2C9-inhibitor: | 0.815 | CYP2C9-substrate: | 0.901 |
CYP2D6-inhibitor: | 0.788 | CYP2D6-substrate: | 0.181 |
CYP3A4-inhibitor: | 0.572 | CYP3A4-substrate: | 0.229 |
Clearance (CL): | 7.716 | Half-life (T1/2): | 0.603 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.199 |
Drug-inuced Liver Injury (DILI): | 0.909 | AMES Toxicity: | 0.953 |
Rat Oral Acute Toxicity: | 0.896 | Maximum Recommended Daily Dose: | 0.097 |
Skin Sensitization: | 0.941 | Carcinogencity: | 0.89 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.882 |
Respiratory Toxicity: | 0.9 |