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Cryptoflavin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8e01e59e-dcbc-49f6-a486-b8d30815a4d7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+
InChI Key WEJIOGMJJWSQFC-NNAJIMERSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O2
Molecular Weight 568.90 g/mol
Exact Mass 568.42803102 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 11.10
Atomic LogP (AlogP) 10.79
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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Cryptoxanthin 5,8-epoxide
SCHEMBL2837893
CHEBI:176090
WEJIOGMJJWSQFC-NNAJIMERSA-N
DTXSID701317895
30311-63-8
5,8-Epoxy-5,8-dihydro-b,b-caroten-3-ol
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-Trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethyl-1,3,5,7,9,11,13,15-heptadecaoctaenyl]-3,5,5-trimethyl-3-cyclohexen-1-ol #
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

2D Structure

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2D Structure of Cryptoflavin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7816 78.16%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4552 45.52%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.7332 73.32%
OATP1B3 inhibitior + 0.9753 97.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.8276 82.76%
P-glycoprotein substrate - 0.5518 55.18%
CYP3A4 substrate + 0.6828 68.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7436 74.36%
CYP3A4 inhibition - 0.8010 80.10%
CYP2C9 inhibition - 0.9156 91.56%
CYP2C19 inhibition - 0.7705 77.05%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.6681 66.81%
CYP2C8 inhibition + 0.5793 57.93%
CYP inhibitory promiscuity - 0.7096 70.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4734 47.34%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9158 91.58%
Skin irritation + 0.5265 52.65%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.6189 61.89%
Human Ether-a-go-go-Related Gene inhibition + 0.9111 91.11%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6716 67.16%
skin sensitisation + 0.5670 56.70%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6673 66.73%
Acute Oral Toxicity (c) III 0.6277 62.77%
Estrogen receptor binding + 0.8384 83.84%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding + 0.7141 71.41%
Glucocorticoid receptor binding + 0.8337 83.37%
Aromatase binding - 0.5691 56.91%
PPAR gamma + 0.7218 72.18%
Honey bee toxicity - 0.7710 77.10%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9129 91.29%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.85% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.94% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.63% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.43% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.15% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.77% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.39% 91.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.32% 100.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 85.20% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.69% 92.94%
CHEMBL1870 P28702 Retinoid X receptor beta 83.63% 95.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.95% 91.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.99% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.86% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.50% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.37% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Citrus cavaleriei
Diospyros kaki
Pteridium aquilinum

Cross-Links

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PubChem 5376350
LOTUS LTS0070797
wikiData Q104252273