General Information of the Compound
| Compound ID |
CP0938262
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| Compound Name |
2alpha,3beta,12beta,20(S)-tetrahydroxy-25-hydroperoxydammar-23-ene-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-20-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside
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| Structure |
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| Formula |
C54H92O25
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| Molecular Weight |
1141.305
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| Canonical SMILES |
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C/C(C)(C)OO)[C@H]3CC[C@]4(C)[C@@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
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| InChI |
InChI=1S/C54H92O25/c1-22-32(59)36(63)40(67)45(72-22)71-21-28-35(62)38(65)42(69)47(75-28)78-54(9,14-10-13-49(2,3)79-70)23-11-15-53(8)31(23)24(57)17-30-51(6)18-25(58)44(50(4,5)29(51)12-16-52(30,53)7)77-48-43(39(66)34(61)27(20-56)74-48)76-46-41(68)37(64)33(60)26(19-55)73-46/h10,13,22-48,55-70H,11-12,14-21H2,1-9H3/b13-10+/t22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1
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| InChIKey |
OQACYWGPSOYTRY-QPGJYUSKSA-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