5,5''-bis(hydroxymethyl)-5,5',5'',9',11',26',30',32'-octamethyldispiro[oxolane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0?,²?.0?,¹?.0?,¹?.0¹?,¹?.0²?,?¹.0²?,³?.0³?,³?.0³¹,³?]dotetracontane-33',2''-oxolane]-1'(24'),2',15',22',36'-pentaene-3,3'',8',10',29',31'-hexol
AlkaPlorer ID: AK007805
Synonym: None
IUPAC Name: None
Structure
SMILES: C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6CC7=NC8=C(C[C@@H]9CC[C@H]%10C%11=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%12(O)[C@@]%11(C)[C@H](O)C[C@@H]%10[C@@]9(C)C8)N=C7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@]31O)O[C@](C)(CO)C[C@H]2O
InChI: InChI=1S/C54H76N2O12/c1-25-51(63)43(65-53(25)41(61)21-45(3,23-57)67-53)17-33-29-11-9-27-13-35-37(19-47(27,5)31(29)15-39(59)49(33,51)7)55-36-14-28-10-12-30-32(48(28,6)20-38(36)56-35)16-40(60)50(8)34(30)18-44-52(50,64)26(2)54(66-44)42(62)22-46(4,24-58)68-54/h17-18,25-32,39-44,57-64H,9-16,19-24H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-/m0/s1
InChIKey: NVRMDLWDRHEFNO-LGANMPMMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 945.2039999999998
TPSA？: 224.54
MolLogP？: 3.382000000000003
Number of H-Donors: 8
Number of H-Acceptors: 14
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | GI50 | 440.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Homo sapiens | MCF7 | GI50 | 33.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Homo sapiens | NCI-H460 | GI50 | 37.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Homo sapiens | Panel (Carcinoma cell lines) | ED50 | 0.072 | ug ml-1 | 10.1016/S0960-894X(01)80522-9 |
| Homo sapiens | Panel (Carcinoma cell lines) | GI50 | 400.0 | nM | 10.1016/S0960-894X(01)80522-9 |
| Homo sapiens | SF-268 | GI50 | 150.0 | nM | 10.1021/acs.jnatprod.5b00129 |
| Mus musculus | P388 | ED50 | 0.076 | uM | 10.1021/np300069z |
| Mus musculus | P388 | ED50 | 76.2 | nM | 10.1021/np070536z |
| None | NON-PROTEIN TARGET | GI50 | 0.038 | nM | 10.1021/acs.jnatprod.5b00129 |
| None | NON-PROTEIN TARGET | GI50 | 31.0 | nM | 10.1021/acs.jnatprod.5b00129 |