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Name |
(3E,5E,8S,11E,13E,16S)-8,16-bis[(E,2S,3R,4S,8R,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
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Molecular Formula | C42H64O10 | |
IUPAC Name* |
(3E,5E,8S,11E,13E,16S)-8,16-bis[(E,2S,3R,4S,8R,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
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SMILES |
CC[C@@H]([C@H](O)C)/C=C/C(=O)[C@H]([C@H](O)[C@@H]([C@H]1OC(=O)/C=C/C=C/C([C@H](OC(=O)/C=C/C=C/C1C)[C@H]([C@@H](O)[C@@H](C(=O)/C=C/[C@H]([C@H](O)C)CC)C)C)C)C)C
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InChI |
InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25?,26?,27-,28-,29+,30+,31-,32-,33-,34-,39+,40+,41+,42+/m1/s1
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InChIKey |
JVUXDWXWTYQXKG-AHYPAQGRSA-N
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Synonyms |
Efomycin M
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CAS | NA | |
PubChem CID | 14634401 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 728.9 | ALogp: | 6.8 |
HBD: | 4 | HBA: | 10 |
Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 168.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 52 | QED Weighted: | 0.113 |
Caco-2 Permeability: | -4.901 | MDCK Permeability: | 0.00003390 |
Pgp-inhibitor: | 1 | Pgp-substrate: | 0.937 |
Human Intestinal Absorption (HIA): | 0.968 | 20% Bioavailability (F20%): | 0.163 |
30% Bioavailability (F30%): | 0.979 |
Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 96.50% |
Volume Distribution (VD): | 2.216 | Fu: | 3.14% |
CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.028 |
CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.788 |
CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.107 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.041 |
CYP3A4-inhibitor: | 0.824 | CYP3A4-substrate: | 0.838 |
Clearance (CL): | 2.9 | Half-life (T1/2): | 0.441 |
hERG Blockers: | 0.411 | Human Hepatotoxicity (H-HT): | 0.567 |
Drug-inuced Liver Injury (DILI): | 0.176 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.649 | Maximum Recommended Daily Dose: | 0.964 |
Skin Sensitization: | 0.528 | Carcinogencity: | 0.442 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
Respiratory Toxicity: | 0.97 |