General Information of the Compound
| Compound ID |
CP0433071
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| Compound Name |
METHYL 6-ACETOXYANGOLENSATE
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| Structure |
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| Formula |
C29H36O9
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| Molecular Weight |
528.598
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| Canonical SMILES |
COC(=O)C(OC(C)=O)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@]34CC(=O)O[C@@H](c5ccoc5)[C@]3(C)CC[C@@H](C4=C)[C@]12C
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| InChI |
InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22?,23-,24-,27-,28-,29-/m0/s1
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| InChIKey |
QSQFOIMEVMOMIJ-XTJNNKIQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3