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Name |
Demethyltrichodimerol
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Molecular Formula | C27H30O8 | |
IUPAC Name* |
(1S,3R,4R,6Z,8S,10R,11R,13Z)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8-trimethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
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SMILES |
C/C=C/C=C/C(=C/1\C2[C@@H]3C(=O)/C(=C(/C=C/C=C/C)\O)/C4[C@](C1=O)([C@@]5([C@]2(O[C@]3([C@]4(O5)C)O)C)O)C)/O
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InChI |
InChI=1S/C27H30O8/c1-6-8-10-12-14(28)16-18-19-20(30)17(15(29)13-11-9-7-2)21-23(3,22(16)31)27(33)24(18,4)34-26(19,32)25(21,5)35-27/h6-13,18-19,21,28-29,32-33H,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14-,17-15+/t18?,19-,21?,23-,24+,25+,26-,27-/m1/s1
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InChIKey |
ULPDBVGKXVRYQX-NJLDYWKQSA-N
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Synonyms |
Demethyltrichodimerol
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CAS | NA | |
PubChem CID | 139586846 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 482.5 | ALogp: | 2.1 |
HBD: | 4 | HBA: | 8 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 134.0 | Aromatic Rings: | 5 |
Heavy Atoms: | 35 | QED Weighted: | 0.271 |
Caco-2 Permeability: | -5.176 | MDCK Permeability: | 0.00002470 |
Pgp-inhibitor: | 0.992 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.077 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.025 |
Blood-Brain-Barrier Penetration (BBB): | 0.754 | Plasma Protein Binding (PPB): | 75.19% |
Volume Distribution (VD): | 2.176 | Fu: | 12.00% |
CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.835 |
CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.797 |
CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.007 |
CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.087 |
CYP3A4-inhibitor: | 0.159 | CYP3A4-substrate: | 0.92 |
Clearance (CL): | 7.965 | Half-life (T1/2): | 0.074 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.159 |
Drug-inuced Liver Injury (DILI): | 0.861 | AMES Toxicity: | 0.096 |
Rat Oral Acute Toxicity: | 0.944 | Maximum Recommended Daily Dose: | 0.958 |
Skin Sensitization: | 0.794 | Carcinogencity: | 0.899 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.018 |
Respiratory Toxicity: | 0.969 |