Iriskumaonin

Details

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Internal ID 5795d50c-7905-4832-a7ef-bf824b43f291
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
IUPAC Name 7-(3-hydroxy-4-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES (Canonical) COC1=C(C=C(C=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
InChI InChI=1S/C18H14O7/c1-21-12-4-3-9(5-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3
InChI Key MIBAZEBIDCWHGM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H14O7
Molecular Weight 342.30 g/mol
Exact Mass 342.07395278 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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3'-Hydroxy-5,4'-dimethoxy-6,7-methylenedioxyisoflavone
LMPK12050405
3'-Hydroxy-4',5-dimethoxy-6,7-(epoxymethanoxy)isoflavone

2D Structure

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2D Structure of Iriskumaonin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9794 97.94%
Caco-2 + 0.8576 85.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.8101 81.01%
OATP2B1 inhibitior - 0.8685 86.85%
OATP1B1 inhibitior + 0.9676 96.76%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.5777 57.77%
P-glycoprotein inhibitior + 0.7181 71.81%
P-glycoprotein substrate - 0.8647 86.47%
CYP3A4 substrate + 0.5726 57.26%
CYP2C9 substrate - 0.8253 82.53%
CYP2D6 substrate - 0.8058 80.58%
CYP3A4 inhibition + 0.8906 89.06%
CYP2C9 inhibition + 0.8811 88.11%
CYP2C19 inhibition + 0.8944 89.44%
CYP2D6 inhibition + 0.6487 64.87%
CYP1A2 inhibition - 0.7054 70.54%
CYP2C8 inhibition + 0.6200 62.00%
CYP inhibitory promiscuity + 0.8415 84.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4819 48.19%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.6806 68.06%
Skin irritation - 0.7505 75.05%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6657 66.57%
Micronuclear + 0.8674 86.74%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8088 80.88%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6144 61.44%
Acute Oral Toxicity (c) III 0.5795 57.95%
Estrogen receptor binding + 0.9671 96.71%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding + 0.8564 85.64%
Aromatase binding + 0.7689 76.89%
PPAR gamma + 0.7807 78.07%
Honey bee toxicity - 0.8055 80.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity + 0.9243 92.43%

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 97.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.44% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.21% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.61% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 94.91% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.84% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.58% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 91.75% 82.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.41% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.30% 99.15%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.89% 95.53%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.81% 95.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.72% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.85% 92.62%
CHEMBL3438 Q05513 Protein kinase C zeta 85.06% 88.48%
CHEMBL1937 Q92769 Histone deacetylase 2 84.38% 94.75%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.30% 96.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.20% 80.78%
CHEMBL4208 P20618 Proteasome component C5 82.74% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.67% 94.45%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.66% 80.96%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.67% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.59% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 80.57% 83.82%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.27% 85.00%

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.
Iris kemaonensis
Iris potaninii
Iris tingitana
Lantana camara

Cross-Links

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PubChem 44257359
NPASS NPC80273
LOTUS LTS0264413
wikiData Q104246462