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Kanzonol H

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 47700679-3853-4964-83a4-77ebf60f69b6
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 5-O-methylated isoflavonoids
IUPAC Name 4-[(7R)-5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES (Canonical) CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C4C(=C3OC)CCC(O4)(C)C)OC2)O)C
SMILES (Isomeric) CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C4C(=C3OC)CCC(O4)(C)C)OC2)O)C
InChI InChI=1S/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3/t16-/m0/s1
InChI Key JRVDUBFSQWHYRJ-INIZCTEOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H32O5
Molecular Weight 424.50 g/mol
Exact Mass 424.22497412 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.44
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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152511-46-1
4-((R)-5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-benzo(1,2-b:5,4-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
4-[(7R)-5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
4-((R)-5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
DTXSID30934526
CHEBI:176062
4-(5-Methoxy-8,8-dimethyl-3,4,7,8-tetrahydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

2D Structure

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2D Structure of Kanzonol H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9588 95.88%
Caco-2 + 0.6758 67.58%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7941 79.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8840 88.40%
OATP1B3 inhibitior + 0.8643 86.43%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7567 75.67%
BSEP inhibitior + 0.9361 93.61%
P-glycoprotein inhibitior + 0.6233 62.33%
P-glycoprotein substrate - 0.5350 53.50%
CYP3A4 substrate + 0.6576 65.76%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate + 0.4888 48.88%
CYP3A4 inhibition - 0.7704 77.04%
CYP2C9 inhibition - 0.5370 53.70%
CYP2C19 inhibition - 0.5070 50.70%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition + 0.5837 58.37%
CYP2C8 inhibition + 0.7334 73.34%
CYP inhibitory promiscuity + 0.6552 65.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7125 71.25%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.7758 77.58%
Skin irritation - 0.8052 80.52%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6827 68.27%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8820 88.20%
Acute Oral Toxicity (c) III 0.4106 41.06%
Estrogen receptor binding + 0.9290 92.90%
Androgen receptor binding + 0.7091 70.91%
Thyroid receptor binding + 0.7481 74.81%
Glucocorticoid receptor binding + 0.7800 78.00%
Aromatase binding + 0.6226 62.26%
PPAR gamma + 0.8625 86.25%
Honey bee toxicity - 0.7608 76.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9839 98.39%

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 99.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.94% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.47% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.49% 95.89%
CHEMBL233 P35372 Mu opioid receptor 89.83% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.52% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.08% 99.15%
CHEMBL240 Q12809 HERG 87.27% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.67% 92.62%
CHEMBL236 P41143 Delta opioid receptor 84.63% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.92% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.57% 89.00%
CHEMBL1977 P11473 Vitamin D receptor 83.23% 99.43%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.15% 94.03%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.49% 97.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.69% 93.99%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.42% 85.00%
CHEMBL2535 P11166 Glucose transporter 80.28% 98.75%
CHEMBL3820 P35557 Hexokinase type IV 80.04% 91.96%

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.
Glycyrrhiza
Glycyrrhiza glabra
Glycyrrhiza inflata
Glycyrrhiza uralensis
Glycyrrhiza uralensis
Mitracarpus hirtus

Cross-Links

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PubChem 480863
NPASS NPC146103
LOTUS LTS0229128
wikiData Q82910428