-

Basic Info

FADB-China IDC0380
Substance NameMarigold
Substance Chinese Name金盏花
Molecular Name-
Molecular Chinese Name-
2D StructureNo image
CAS Number127-40-2
PubChem CID5281243
FormulaC40H56O2
IUPAC Name(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
InChI KeyKBPHJBAIARWVSC-RGZFRNHPSA-N
InChIInChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
Canonical SMILES

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C

Isomeric SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesReduce cost
Molecular Synonyms
        
            Lutein
        
            XANTHOPHYLL
        
            127-40-2
        
            Bo-Xan
        
            Vegetable lutein
        
            UNII-X72A60C9MT
        
            Lutein ester
        
            Trans-Lutein
        
            Luteine
        
            (3R,3'R,6'R)-Lutein
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight568.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Complexity1270
Monoisotopic Mass568.42803104
Exact Mass568.42803104
XLogP11
Formal Charge0
Heavy Atom Count42
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.6588
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.7904
P-glycoprotein SubstrateSubstrate0.5199
P-glycoprotein InhibitorInhibitor0.5819
Non-inhibitor0.8202
Renal Organic Cation TransporterNon-inhibitor0.8760
Distribution
Subcellular localizationMitochondria0.6198
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8299
CYP450 2D6 SubstrateNon-substrate0.8408
CYP450 3A4 SubstrateSubstrate0.6607
CYP450 1A2 InhibitorNon-inhibitor0.9079
CYP450 2C9 InhibitorNon-inhibitor0.7723
CYP450 2D6 InhibitorNon-inhibitor0.9368
CYP450 2C19 InhibitorInhibitor0.5225
CYP450 3A4 InhibitorNon-inhibitor0.8808
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6267
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9273
Non-inhibitor0.8259
AMES ToxicityNon AMES toxic0.8391
CarcinogensNon-carcinogens0.7489
Fish ToxicityHigh FHMT0.7396
Tetrahymena Pyriformis ToxicityHigh TPT0.9471
Honey Bee ToxicityHigh HBT0.8389
BiodegradationNot ready biodegradable0.9655
Acute Oral ToxicityIII0.7696
Carcinogenicity (Three-class)Non-required0.5753

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2123LogS
Caco-2 Permeability1.5930LogPapp, cm/s
Rat Acute Toxicity2.5006LD50, mol/kg
Fish Toxicity1.5740pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8805pIGC50, ug/L

Related Foods

FADB-China ID F0135
Food Image No Pictures
Food Name Saffron
Food Chinese Name 藏红花
Food Type Non-processed food
References A novel onsite and visual molecular technique to authenticate saffron (Crocus sativus) and its adulterants based on recombinase polymerase amplification

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Astaxanthin		 

FRCD

Link


No Image

Beta-carotene		 

FRCD

Link


No Image

Cryptoxanthin		 

CAC Veterinary Drug, OpenFoodTox

Link


No Image

Zeaxanthin		 

FRCD

Link


No Image

ALPHA-CAROTENE		 

CAC Veterinary Drug

Link


No Image

Beta-Carotene		 

FRCD

Link


No Image

BETA-CAROTENE		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
A novel onsite and visual molecular technique to authenticate saffron (Crocus sativus) and its adulterants based on recombinase polymerase amplification