IMPPAT Phytochemical information: 
beta-Carotene
beta-Carotene
Summary

SMILES: C/C(=CC=CC=C(C=CC=C(C=CC1=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
DeepSMILES: C/C=CC=CC=CC=CC=CC=CC=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C
Scaffold Graph/Node/Bond level: C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1
Scaffold Graph/Node level: C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1
Scaffold Graph level: C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1
Functional groups: CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Tetraterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Carotenoids (C40)
NP Classifier Class: Carotenoids (C40, β-β)
Synonymous chemical names:
(-) carotene, beta -carotene, beta carotene, beta-carotene, carotene, beta, neo beta carotene, pro-vitamin a, provitamin a, β-carotene
External chemical identifiers:
CID:5280489; ChEMBL:CHEMBL1293; ChEBI:17579; ZINC:ZINC000006845076; FDASRS:01YAE03M7J; SureChEMBL:SCHEMBL6151; MolPort-001-785-959
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
beta-Carotene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 536.89
Log P RDKit 12.61
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 22
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 0.45
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
beta-Carotene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2435
beta-Carotene
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.39
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 2.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
beta-Carotene
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000215832MAPK1723
ENSP00000231004LOX814
ENSP00000232217RBP2927
ENSP00000258168BCMO1987
ENSP00000261693SCARB1840
ENSP00000263025MAPK3700
ENSP00000283916TMPRSS11D786
ENSP00000306397UQCRFS1775
ENSP00000311492ISX732
ENSP00000336528NR1I2775
ENSP00000337915CYP3A4737
ENSP00000346839FN1800
ENSP00000350314BCO2972
ENSP00000354554MT-CYB730
ENSP00000369050CYP1A1767
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.