NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundLutein
NPACT-IdNPACT00728
IUPAC(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-o
SynonymsBo-Xan;XANTHOPHYLL
PubChem Id5281243
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyKBPHJBAIARWVSC-RGZFRNHPSA-N
InChi1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
SMILESO[C@@H]1CC([C@H](C(=C1)C)/C=C/C(=C/C=C/C(=CC=CC=C(C=CC=C(C=CC1=C(C[C@@H](O)CC1(C)C)C)/C)/C)/C)/C)(C)C
SMART[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@]([H])(C([H])=C(/[H])C(=C(/[H])C([H])=C(/[H])C(=C(/[H])C([H])=C(/[H])C([H])=C(C([H])=C(/[H])C([H])=C(C([H])=C(/[H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
CAS No.127-40-2
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   D014975
HIT   C0432
NCI-60 GI50 data   127-40-2
Suppliers ABI Chem, R&D Chemicals, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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