Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0JD3S)
DIG Name
Beta-carotene
Synonyms    Click to Show/Hide the Synonyms of This DIG
beta-carotene; 7235-40-7; beta Carotene; beta,beta-Carotene; Betacarotene; Provitamin A; Solatene; Carotaben; Provatene; all-trans-beta-Carotene; Serlabo; Natural Yellow 26; Karotin; KPMK; beta-Karotin; .beta.-Carotene; C.I. Food Orange 5; Food orange 5; Zlut prirodni 26; Lucaratin; BetaVit; beta-Carotin; beta;-Carotene; b,b-Carotene; .beta. Carotene; C.I. 75130; UNII-01YAE03M7J; NSC 62794; C40H56; (all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene); all-trans-.beta.-Carotene; MLS001066383; .beta.,.beta.-Carotene; 01YAE03M7J; 2,2'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(1,3,3-trimethylcyclohex-1-ene); CHEBI:17579; NSC62794; Betacarotene (INN); Betacarotene [INN]; 1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)-; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene; NCGC00096081-01; SMR000112037; Solatene (caps); Karotin [Czech]; Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethyl-, (all-E)-; .beta.-Carotene, all-trans-; Betacarotenum [Latin]; Betacaroteno; Betacaroteno [Spanish]; Betacarotenum; MFCD00001556; beta-Carotene, all-trans-; Betacarotenum [INN-Latin]; Betacaroteno [INN-Spanish]; Zlut prirodni 26 [Czech]; 1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene); trans-beta-Carotene; CCRIS 3245; HSDB 3264; Diet,beta-carotene supplementation; E160A; SR-01000763803; EINECS 230-636-6; Beta carotene [USAN:USP]; CI 40800; CI 75130; beta-carotenes; beta-Carotine; beta -carotene; NSC-62794; Carotene, .beta.; Solatene (TN); Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-, (all-E)-; I(2)-Carotene; Beta Carotene Natural; beta Carotene (USP); trans-.beta.-Carotene; Carotene, Provitamin A; all trans beta-Carotene; all-E-.beta.-Carotene; DSSTox_CID_253; Spectrum5_000505; .beta., .beta.-Carotene; bmse000832; EC 230-636-6; C40H56 (beta-carotene); (9Z,13Z)-beta-Carotene; CHEMBL1293; DSSTox_RID_75466; BIDD:PXR0110; DSSTox_GSID_20253; BSPBio_003404; DTXSID3020253; BDBM54988; cid_5280489; HMS501A12; .beta.,.beta.-Carotene, neo B; HMS2091M17; Pharmakon1600-01500143; HY-N0411; ZINC6845076; beta-Carotene, >=97.0% (UV); Tox21_111557; CC0205; CCG-36062; LMPR01070001; NSC755910; s1767; AKOS015896682; AC-1869; DB06755; NSC-755910; SDCCGMLS-0066579.P001; IDI1_000330; NCGC00096081-02; AS-13354; H982; ST097774; CAS-7235-40-7; SBI-0051295.P003; C.I.-40800; N1547; SW220035-1; 3046-EP2298772A1; 3046-EP2308839A1; C02094; D03101; J10299; AB00051925_06; AB00051925_07; beta-Carotene, Vetec(TM) reagent grade, >=93%; 117179-EP2292227A2; 117179-EP2298776A1; Q306135; Q-200706; SR-01000763803-2; SR-01000763803-3; SR-01000763803-4; beta-Carotene, Type I, synthetic, >=93% (UV), powder; UNII-N53I4V2IA6 component OENHQHLEOONYIE-JLTXGRSLSA-N; 89648336-F9B2-44A0-9BF8-62E73369CB9B; Beta Carotene, United States Pharmacopeia (USP) Reference Standard; beta-Carotene, Type II, synthetic, >=95% (HPLC), crystalline; beta-Carotene, Pharmaceutical Secondary Standard; Certified Reference Material; Cyclohexane,1,1'-(3,7,12,16-tetramethyl-1,18-octadecanediyl)bis[2,2,6-trimethyl-; (1E,3E,5E,7E,9E,11E,13E,15E,17E)-1,18-bis(2,6,6-trimethylcyclohex-1-enyl)-3,7, 12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene; (all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5, 7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6, 6-trimethylcyclohexene]; 1,18-Bis(2,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonene
DIG Function
Colorant
PubChem CID
5280489
Formula
C40H56
Canonical SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\\C)\\C)/C)/C
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+
InChIKey
OENHQHLEOONYIE-JLTXGRSLSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=5280489"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 536.9 Topological Polar Surface Area 0
XlogP 13.5 Complexity 1120
Heavy Atom Count 40 Rotatable Bond Count 10
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 0
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Primary active transporter (PAT)
            DBT Name: Bile salt export pump (BSEP) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 < 10000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ABCBB_HUMAN
References
1 Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification. Drug Metab Dispos. 2012 Dec; 40(12):2332-41.

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