General Information of the Compound
Compound ID
CP0355438
Compound Name
BETA CAROTENE
    Show/Hide
Synonyms
.beta. Carotene
.beta.-Carotene
7235-40-7
Beta-carotene
BetaVit
Betacarotene
Betacaroteno [INN-Spanish]
Betacaroteno [Spanish]
Betacarotenum [INN-Latin]
Betacarotenum [Latin]
C.I. 75130
C.I. Food Orange 5
Carotaben
Food orange 5
KPMK
Karotin
Karotin [Czech]
Lucaratin
Natural Yellow 26
Provatene
Provitamin A
Serlabo
Solatene
Solatene (caps)
Zlut prirodni 26
Zlut prirodni 26 [Czech]
all-trans-beta-Carotene
beta Carotene
beta,beta-Carotene
beta-Carotene, all-trans-
beta-Carotin
beta-Karotin
beta-carotene
beta;-Carotene
    Show/Hide
Structure
Formula
C40H56
Molecular Weight
536.888
Canonical SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
    Show/Hide
InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
    Show/Hide
InChIKey
OENHQHLEOONYIE-JLTXGRSLSA-N
CAS
7235-40-7
116-32-5
31797-85-0
Physicochemical Property
logP
12.6058
Rotatable Bonds
10
Heavy Atom Count
40
Polar Areas
0
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Complexity
40

"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
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 5280489
SID: 14910192
ChEMBL ID
CHEMBL1293
DrugBank ID
DB06755
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 ~ 2660.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 616.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 340 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 2951.21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 2260 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Beta-carotene )
Drug Name Beta-carotene
Indication
Vitamin deficiency
Approved