General Information of the Compound
| Compound ID |
CP0381036
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| Compound Name |
(2R,5S,7R,10S,11R,15R,17S)-15-hydroxy-2,7,10,11,20,21-hexamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one
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| Structure |
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| Formula |
C36H38O11
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| Molecular Weight |
646.689
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| Canonical SMILES |
CO[C@@H]1C[C@H](OC2=C1C(=O)[C@H](OC)[C@@]1(OC)Oc3c(c(OC)c(OC)c4O[C@@H](C[C@@H](O)c34)c3ccccc3)[C@@]21OC)c1ccccc1
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| InChI |
InChI=1S/C36H38O11/c1-39-24-18-23(20-15-11-8-12-16-20)46-33-26(24)28(38)34(42-4)36(44-6)35(33,43-5)27-29(47-36)25-21(37)17-22(19-13-9-7-10-14-19)45-30(25)32(41-3)31(27)40-2/h7-16,21-24,34,37H,17-18H2,1-6H3/t21-,22+,23+,24-,34+,35-,36-/m1/s1
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| InChIKey |
XIIREHQYOZVJHT-BYJBFDSNSA-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: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000072 | A2780 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 11000 nM
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| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 15000 nM
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