Natural Product (NP) Details

General Information of the NP (ID: NP9981)
Name
Beta carotene
Synonyms
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
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Species Origin Daucus carota ...     Click to Show/Hide
Daucus carota
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Apiales
Family: Apiaceae
Genus: Daucus
Species: Daucus carota
Disease Nutritional deficiency [ICD-11: 5B55-5B71] Approved [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.888
 
MDCK Permeability
 -4.757
 
PAMPA
 - - -
 
HIA
 - - -
 
Distribution
VDss
 0.548
 
PPB
 94.2%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 +++
CYP2C19 inhibitor
 +++
CYP2C19 substrate
 +++
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 +++
CYP2D6 inhibitor
 - -
CYP2D6 substrate
 +++
CYP3A4 inhibitor
 +++
CYP3A4 substrate
 +++
CYP2B6 inhibitor
 +++
CYP2B6 substrate
 +++
CYP2C8 inhibitor
 +++
HLM Stability
 +++
 
Excretion
CLplasma
 8.92
 
T1/2
 0.235
Toxicity
DILI
 - -
 
Rat Oral Acute Toxicity
 +
 
FDAMDD
 +++
 
Respiratory
 ++
 
Human Hepatotoxicity
 +
 
Ototoxicity
 +
 
Drug-induced Nephrotoxicity
 ++
 
Drug-induced Neurotoxicity
 +
 
Hematotoxicity
 +
 
Genotoxicity
 - - -
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C40H56
PubChem CID
5280489
Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(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
CAS Number
CAS 7235-40-7
ChEBI ID
CHEBI:17579
Herb ID
HBIN019762
SymMap ID
SMIT01875
TTD Drug ID
D0MY8N
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          1,25-dihydroxyvitamin D3      Congenital alopecia     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vitro Model EC9706 CVCL_E307 Esophageal squamous cell carcinoma Homo sapiens
                    Experimental
                    Result(s)		 These two agents in combination synergistically inhibited cell growth and induced apoptosis.
References
Reference 1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
Reference 2 Inhibition of proliferation and induction of apoptosis by the combination of Beta-carotene and 1,25-dihydroxyvitamin D3 in human esophageal cancer EC9706 cells. Asian Pac J Cancer Prev. 2012;13(12):6327-32.
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