Compound	Neoxanthin
NPACT-Id	NPACT01284
IUPAC	-
Synonyms	all-trans-Neoxanthin;(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL;(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol;
PubChem Id	5281247
Class	Terpenoids
In-vitro anticancer activity	1 cancer cell lines
In-Vivo anticancer activity	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	PGYAYSRVSAJXTE-CLONMANBSA-N
InChi	1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-
SMILES	O1[C@@]2([C@]1(C[C@@H](O)CC2(C)C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C[C@H](O)C[C@]1(O)C)(C)C)C)C)/C)/C
SMART	[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(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@@]=C2[C@@](O[H])(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])C([H])([H])[H]
CAS No.	30743-41-0
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C011947
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem,
Drug-Likeliness Filters	Lipinski's rule of five	No
	Ghose filter	No
	Veber filter	Yes
	Muegge Filter	No
Similarity Search	Human metabolite database	FDA approved drugs

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