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Cicerin

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 109eb47b-035a-4ebc-b145-22fddd513a35
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 2-O-methylated isoflavonoids
IUPAC Name 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=CC2=C(C=C1C3COC4=CC(=CC(=C4C3=O)O)O)OCO2
SMILES (Isomeric) COC1=CC2=C(C=C1C3COC4=CC(=CC(=C4C3=O)O)O)OCO2
InChI InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3
InChI Key MNXNLFUKHPLPES-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H14O7
Molecular Weight 330.29 g/mol
Exact Mass 330.07395278 g/mol
Topological Polar Surface Area (TPSA) 94.40 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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(3R,3S)-onogenin
CHEMBL1088034
CHEBI:174460
DTXSID901129133
5,7-Dihydroxy-2'-methoxy-4',5'-methylenedioxyisoflavanone
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-
5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one
12751-00-7

2D Structure

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2D Structure of Cicerin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9258 92.58%
Caco-2 + 0.7774 77.74%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7130 71.30%
OATP2B1 inhibitior - 0.7229 72.29%
OATP1B1 inhibitior + 0.9239 92.39%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.4729 47.29%
P-glycoprotein inhibitior - 0.6690 66.90%
P-glycoprotein substrate - 0.8729 87.29%
CYP3A4 substrate + 0.5508 55.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8219 82.19%
CYP3A4 inhibition + 0.8693 86.93%
CYP2C9 inhibition + 0.7942 79.42%
CYP2C19 inhibition + 0.8041 80.41%
CYP2D6 inhibition - 0.5554 55.54%
CYP1A2 inhibition - 0.7749 77.49%
CYP2C8 inhibition - 0.6244 62.44%
CYP inhibitory promiscuity + 0.9002 90.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4832 48.32%
Eye corrosion - 0.9854 98.54%
Eye irritation + 0.5484 54.84%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6916 69.16%
Micronuclear + 0.8674 86.74%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6158 61.58%
Acute Oral Toxicity (c) III 0.7516 75.16%
Estrogen receptor binding + 0.9462 94.62%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding + 0.5470 54.70%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.5409 54.09%
PPAR gamma + 0.8101 81.01%
Honey bee toxicity - 0.7920 79.20%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.8752 87.52%

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 99.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.57% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.86% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.92% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.95% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.12% 86.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 87.13% 82.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.47% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.12% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.54% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.14% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.00% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.91% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.66% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.00% 85.14%

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.
Dalbergia parviflora

Cross-Links

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PubChem 46881084
LOTUS LTS0092572
wikiData Q105168665