General Information of the Compound
Compound ID
CP0753701
Compound Name
SID26732645
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Synonyms
(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate
(1S,3R)-3-hydroxy-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene)-3,5,5-trimethylcyclohexyl acetate
(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
(3S,3'S,5R,5'R,6S)-3'-Acetoxy-5alpha,6alpha-epoxy-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6,7,8-tetrahydro-beta,beta-carotene
(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene
(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-
(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate
(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate
1772AH
3351-86-8
351F868
5-18-04-00673 (Beilstein Handbook Reference)
AKOS037514648
AS-56344
BRN 0073179
Beta-sitosterol 45%
C08596
C42H58O6
CCRIS 4055
CHEMBL1575074
CS-8167
Fucoxanthin
Fucoxanthin (from Wakame) (Brown Seaweed) (Undaria Pinnatifida)
Fucoxanthin carotenoid antioxidant
Fucoxanthin solution, 1 mg/L in ethanol, analytical standard
Fucoxanthin, analytical standard
Fucoxanthin, carotenoid antioxidant
Fucoxanthol
HMS2219K22
HY-N2302
LMPR01070300
MFCD01745140
MLS000728353
NCGC00247434-01
Q96385
SCHEMBL37284
SJWWTRQNNRNTPU-ABBNZJFMSA-
SMR000453597
UNII-06O0TC0VSM
ZINC8221218
all-trans-Fucoxanthin
beta,beta-Carotene, 3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-, (3S,3'S,5R,5'R,6S,6'R)-
cis-Fucoxanthin
yl acetate
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Structure
Formula
C42H58O6
Molecular Weight
658.92
Canonical SMILES
CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
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InChI
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
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InChIKey
SJWWTRQNNRNTPU-ABBNZJFMSA-N
CAS
3351-86-8
Physicochemical Property
logP
8.6922
Rotatable Bonds
11
Heavy Atom Count
48
Polar Areas
96.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
48

"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).

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PubChem ID
CID: 5281239
SID: 16079441
ChEMBL ID
CHEMBL1575074
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 16360.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Fucoxanthin )
Drug Name Fucoxanthin
Indication
Metabolic syndrome x
Phase 2
Target(s)
NF-kappa-B inhibitor alpha (NFKBIA)
 Target Info 
Inhibitor