Radicinin

Details

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Internal ID 600ec693-7f5f-4302-9300-5d662a7463a5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione
SMILES (Canonical) CC=CC1=CC2=C(C(=O)C(C(O2)C)O)C(=O)O1
SMILES (Isomeric) C/C=C/C1=CC2=C(C(=O)[C@H]([C@@H](O2)C)O)C(=O)O1
InChI InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1
InChI Key SDKXGAICTNHFCN-DCJAWTJCSA-N
Popularity 23 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O5
Molecular Weight 236.22 g/mol
Exact Mass 236.06847348 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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Stemphylone
10088-95-6
Radicinin (VAN)
NSC118343
NSC 118343
UNII-G01Z2N575M
CCRIS 8483
G01Z2N575M
(2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione
NSC-118343
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Radicinin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9684 96.84%
Caco-2 - 0.6828 68.28%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7316 73.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.9586 95.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9340 93.40%
P-glycoprotein inhibitior - 0.9160 91.60%
P-glycoprotein substrate - 0.8607 86.07%
CYP3A4 substrate - 0.5664 56.64%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition - 0.7586 75.86%
CYP2C9 inhibition - 0.7156 71.56%
CYP2C19 inhibition - 0.8830 88.30%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8377 83.77%
CYP2C8 inhibition - 0.8929 89.29%
CYP inhibitory promiscuity - 0.8291 82.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4644 46.44%
Eye corrosion - 0.9740 97.40%
Eye irritation - 0.5070 50.70%
Skin irritation + 0.5450 54.50%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6120 61.20%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7146 71.46%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6087 60.87%
Acute Oral Toxicity (c) II 0.6753 67.53%
Estrogen receptor binding + 0.5974 59.74%
Androgen receptor binding + 0.5989 59.89%
Thyroid receptor binding - 0.8532 85.32%
Glucocorticoid receptor binding - 0.4907 49.07%
Aromatase binding - 0.5793 57.93%
PPAR gamma + 0.5995 59.95%
Honey bee toxicity - 0.8985 89.85%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9623 96.23%

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 94.45% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.11% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.60% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.54% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.72% 94.80%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.13% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.71% 99.23%
CHEMBL2581 P07339 Cathepsin D 86.93% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.34% 90.71%

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.
Panzerina lanata

Cross-Links

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PubChem 5381458
NPASS NPC274075
LOTUS LTS0124933
wikiData Q27278392