Details of the Drug

General Information of Drug (ID: DM0RXBT)

• Drug 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; C.I. Food Orange 5; Solatene (caps); Karotin [Czech]; Food orange 5; Zlut prirodni 26; Betacarotenum [Latin]; Betacaroteno [Spanish]; Lucaratin; BetaVit; beta-Karotin; beta-Carotin; beta;-Carotene; beta-Carotene, all-trans-; .beta. Carotene; .beta.-Carotene; Betacarotenum [INN-Latin]; C.I. 75130; Betacaroteno [INN-Spanish]; Zlut prirodni 26 [Czech]

Indication

Disease Entry	ICD 11	Status	REF
Vitamin deficiency	5B55-5B71	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 536.9
  Logarithm of the Partition Coefficient (xlogp); 13.5
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 0
• ADMET Property:
  Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 26.3 mcgh/L [2]
  Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 0.58 micromol/L [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 6 - 11 days [3]
  Metabolism: The drug is metabolized via the liver []

Adverse Drug Reaction (ADR)

ADR Term	Variation	Related DOT	DOT ID	REF
Blood and lymphatic system disorders	Not Available	THBD	OT8VHLKY	[4]
Blood and lymphatic system disorders	Not Available	VWF	OTNMMA2P	[4]

• Chemical Identifiers:
  Formula: C40H56
  IUPAC Name: 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
  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: 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
• Cross-matching ID:
  PubChem CID: 5280489
  ChEBI ID: CHEBI:17579
  CAS Number: 7235-40-7
  DrugBank ID: DB06755
  TTD ID: D0MY8N
  VARIDT ID: DR01414
  INTEDE ID: DR0204

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[5]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta,beta-carotene 15,15'-dioxygenase (BCO1) Main DME	DE6BOK3	BCDO1_HUMAN	Substrate	[6]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Acid ceramidase (ASAH1)	OT1DNGXL	ASAH1_HUMAN	Gene/Protein Processing	[7]
Alcohol dehydrogenase 1A (ADH1A)	OTTS983E	ADH1A_HUMAN	Gene/Protein Processing	[7]
Alcohol dehydrogenase class-3 (ADH5)	OTSO67MI	ADHX_HUMAN	Gene/Protein Processing	[7]
Aldehyde dehydrogenase family 3 member B1 (ALDH3B1)	OT5NEUQE	AL3B1_HUMAN	Gene/Protein Processing	[7]
Ankyrin repeat and SOCS box protein 1 (ASB1)	OT0NZGEI	ASB1_HUMAN	Gene/Protein Processing	[7]
Ankyrin repeat and SOCS box protein 9 (ASB9)	OT3AA61T	ASB9_HUMAN	Gene/Protein Processing	[7]
Ankyrin-2 (ANK2)	OTWB4R1Y	ANK2_HUMAN	Gene/Protein Processing	[7]
Ankyrin-3 (ANK3)	OTJ3IRBP	ANK3_HUMAN	Gene/Protein Processing	[7]
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[7]
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Gene/Protein Processing	[8]

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [2] UCSD lecture
• [3] Plasma concentration response to drinks containing beta-carotene as carrot juice or formulated as a water dispersible powder. Eur J Nutr. 2002 Oct;41(5):228-35. doi: 10.1007/s00394-002-0381-3.
• [4] ADReCS-Target: target profiles for aiding drug safety research and application. Nucleic Acids Res. 2018 Jan 4;46(D1):D911-D917. doi: 10.1093/nar/gkx899.
• [5] Carotenoids reverse multidrug resistance in cancer cells by interfering with ABC-transporters. Phytomedicine. 2012 Aug 15;19(11):977-87.
• [6] Substrate specificity of purified recombinant human beta-carotene 15,15'-oxygenase (BCO1). J Biol Chem. 2013 Dec 27;288(52):37094-103.
• [7] Beta-carotene and apocarotenals promote retinoid signaling in BEAS-2B human bronchioepithelial cells. Arch Biochem Biophys. 2006 Nov 1;455(1):48-60.
• [8] -Carotene Induces Apoptosis in Human Esophageal Squamous Cell Carcinoma Cell Lines via the Cav-1/AKT/NF-B Signaling Pathway. J Biochem Mol Toxicol. 2016 Mar;30(3):148-57. doi: 10.1002/jbt.21773. Epub 2016 Jan 6.