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Beta-carotene
- Family: Protista - Haematococcaceae
- Kingdom: Plantae, Protista
- Class: Carotenoid
| Canonical Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(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 |
| Formula | C40H56 |
| HBA | 0 |
| HBD | 0 |
| MW | 536.89 |
| Rotatable Bonds | 10 |
| TPSA | 0.0 |
| LogP | 12.61 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.45 |
| Exact Mass | 536.44 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Convolvulus althaeoides | Convolvulaceae | Plantae | 267570 |
| 2 | Haematococcus pluvialis | Haematococcaceae | Protista | 44745 |
Showing of synonyms
Beta-carotene
Beta Carotene
Solatene
Betacarotene
Provatene
Carotaben
Serlabo
All-trans-beta-Carotene
Food orange 5
Lucaratin
BetaVit
KPMK
Betacaroteno
Provatenol
Karotin
Natural Yellow 26
Beta-Karotin
Solatene (caps)
C.I. Food Orange 5
Zlut prirodni 26
Betacarotenum
CI Food Orange 5
Carotene,beta
Lucarotin 30sun
Trans-beta-Carotene
Beta-Carotene, all-trans-
Beta, beta-carotene
CI 40800
CI 75130
Betacarotenum [Latin]
NSC 62794
C.I. 75130
CCRIS 3245
Ins-160a(iii)
Ins no.160a(iii)
Caroten base 35468
HSDB 3264
Diet,beta-carotene supplementation
E-160a(iii)
E160A
(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)
EINECS 230-636-6
UNII-01YAE03M7J
01YAE03M7J
DTXSID3020253
CHEBI:17579
NSC62794
NSC-62794
DTXCID10253
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)-
C.I.-40800
EC 230-636-6
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)-
Betacarotenum (Latin)
CAROTENE, BETA
BETACAROTENE (MART.)
BETACAROTENE [MART.]
BETACAROTENE (EP IMPURITY)
BETACAROTENE [EP IMPURITY]
BETACAROTENE (EP MONOGRAPH)
BETACAROTENE [EP MONOGRAPH]
BETA CAROTENE (USP MONOGRAPH)
BETA CAROTENE [USP MONOGRAPH]
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)
Lumitene
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)
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)-
ROVIMIX beta-CAROTENE
A11CA02
D02BB01
BETA-CAROTENE (CONSTITUENT OF SPIRULINA)
BETA-CAROTENE (CONSTITUENT OF LYCOPENE AND TOMATO EXTRACT CONTAINING LYCOPENE)
3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethyl-1-cyclohexenyl)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
7235-40-7
Beta,beta-Carotene
Provitamin A
B,b-Carotene
.beta.-Carotene
.beta.,.beta.-Carotene
Beta-Carotin
Beta
-Carotene
.beta. Carotene
All-trans-.beta.-Carotene
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
Betacarotene [INN]
116-32-5
Rovimix .beta.-carotene
B-Carotene
MLS001066383
Betacarotene (INN)
MFCD00001556
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)
NCGC00096081-01
SMR000112037
Karotin [Czech]
.beta.-Carotene, all-trans-
Beta carotene [USAN]
Betacaroteno [Spanish]
Beta -carotene
Betacarotenum [INN-Latin]
Betacaroteno [INN-Spanish]
Zlut prirodni 26 [Czech]
SR-01000763803
Beta carotene [USAN:USP]
Lucarotin
Lurotin
9-cis--Carotene
All-E-b-Carotene
Rovimix b-carotene
Carotene, .beta.
Solatene (TN)
I(2)-Carotene
Carotene Base 80S
All-trans-b-Carotene
Beta Carotene (USP)
Trans-.beta.-Carotene
All trans beta-Carotene
All-E-.beta.-Carotene
Beta-Carotene - 90%
All-epsilon-beta-Carotene
Spectrum5_000505
Beta-Carotene - >95%
.beta., .beta.-Carotene
Bmse000832
C40H56 (beta-carotene)
BETA CAROTENE [DSC]
BETA-CAROTENE [FCC]
CHEMBL1293
BIDD:PXR0110
BETA CAROTENE [HSDB]
BSPBio_003404
BETA CAROTENE [VANDF]
BETACAROTENE [WHO-DD]
CAROTENE,BETA [VANDF]
.BETA.-CAROTENE [MI]
BETA CAROTENE [USP-RS]
BDBM54988
Cid_5280489
HMS501A12
HY-N0411R
.beta.,.beta.-Carotene, neo B
MSK1569
GLXC-23133
HMS2091M17
Pharmakon1600-01500143
BETA CAROTENE [ORANGE BOOK]
HY-N0411
Beta-Carotene, >=97.0% (UV)
Tox21_111557
CCG-36062
LMPR01070001
NSC755910
S1767
AKOS015896682
AC-1869
DB06755
FC19822
NSC-755910
SDCCGMLS-0066579.P001
IDI1_000330
NCGC00096081-02
|A
AS-13354
XC175229
CAS-7235-40-7
SBI-0051295.P003
NS00002019
SW220035-1
C02094
D03101
AB00051925_06
AB00051925_07
Beta-Carotene, Vetec(TM) reagent grade, >=93%
EN300-21680271
Q306135
SR-01000763803-2
SR-01000763803-3
SR-01000763803-4
BETA-CAROTENE (CONSTITUENT OF SPIRULINA) [DSC]
BRD-K74225533-001-08-8
BRD-K74225533-001-09-6
BRD-K74225533-001-10-4
Beta-Carotene, Type I, synthetic, >=93% (UV), powder
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
(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-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis
(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-trimethyl-Cyclohexene
(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-b-carotene
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
- El-Baz F.K, Hussein R.A, et al. (2018). Cytotoxic activity of carotenoid rich fractions from Haematococcus pluvialis and Dunaliella salina microalgae and the identification of the phytoconstituents using LC‐DAD/ESI‐MS.. Phytotherapy research : PTR, 2018, 32(2), 298-304. [View] [PubMed]
- Hrichi S, Chaabane-Banaoues R, et al. (2020). Effect of seasonal variation on the chemical composition and antioxidant and antifungal activities of Convolvulus althaeoides L. leaf extract. Arabian Journal of Chemistry, 2020, 13(6), 5651-5668. [View]
Pubchem:
5280489
Cas:
7235-40-7
Gnps:
CCMSLIB00000426852
Zinc:
ZINC000006845076
Chebi:
17579
Nmrshiftdb2:
60018756
Metabolights:
MTBLC17579
Chembl:
CHEMBL1293
Comptox:
DTXSID3020253
Drugbank:
DB06755
Pdb Ligand:
BCR
Bindingdb:
54988
Selleck:
Beta-Carotene
CPRiL:
1325
SMILES: C1CCCC=C1C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CCCCC2
Level: 1
Mol. Weight: 536.89 g/mol
SMILES: C1=CCCCC1
Level: 0
Mol. Weight: 536.89 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.45
- Plasma Protein Binding
- 74.93
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -2.04
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 3.28
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.26
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.6
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -1360.12
- Rat (Acute)
- 2.49
- Rat (Chronic Oral)
- 2.35
- Fathead Minnow
- 11.78
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 465.74
- Hydration Free Energy
- -3.08
- Log(D) at pH=7.4
- 6.29
- Log(P)
- 13.26
- Log S
- -7.52
- Log(Vapor Pressure)
- -6.45
- Melting Point
- 176.19
- pKa Acid
- 16.54
- pKa Basic
- 7.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Vitamin D(3) 25-hydroxylase | C4B644 | CPVDH_PSEAH | Pseudonocardia autotrophica | 3 | 0.9577 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.9004 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8980 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.8718 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.8613 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8582 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.8297 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8155 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8106 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7983 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7882 |
| Retinol-binding protein 2 | P50120 | RET2_HUMAN | Homo sapiens | 3 | 0.7776 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7763 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7756 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7752 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 2 | 0.7626 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7588 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7576 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7566 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7561 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7476 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 2 | 0.7471 |
| Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7455 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7454 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 2 | 0.7450 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 2 | 0.7438 |
| Retinol-binding protein 4 | P18902 | RET4_BOVIN | Bos taurus | 3 | 0.7409 |
| Abscisic acid receptor PYR1 | O49686 | PYR1_ARATH | Arabidopsis thaliana | 3 | 0.7370 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7355 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7338 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 2 | 0.7320 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7291 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7270 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7263 |
| Putative cytochrome P450 120 | Q59990 | CP120_SYNY3 | Synechocystis sp | 3 | 0.7242 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7241 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7236 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7228 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7191 |
| Abscisic acid receptor PYL10 | Q8H1R0 | PYL10_ARATH | Arabidopsis thaliana | 3 | 0.7166 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 3 | 0.7126 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 2 | 0.7123 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7101 |
| 4,4'-diapophytoene synthase | A9JQL9 | CRTM_STAAU | Staphylococcus aureus | 2 | 0.7094 |
| Endoplasmin, putative | Q8I0V4 | Q8I0V4_PLAF7 | Plasmodium falciparum | 3 | 0.7093 |
| Retinol-binding protein 2 | P06768 | RET2_RAT | Rattus norvegicus | 3 | 0.7091 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7079 |
| Japanin | M1MR49 | M1MR49_RHIAP | Rhipicephalus appendiculatus | 3 | 0.7071 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7058 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7057 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7040 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7018 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7014 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7012 |