Kanzonol F

Details

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Internal ID 974ff810-27d0-4183-a340-301c42a16a2d
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name (1R,13R)-15-methoxy-7,7-dimethyl-16-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol
SMILES (Canonical) CC(=CCC1=C(C2=C(C=C1O)OCC3C2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C
SMILES (Isomeric) CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=C5C=CC(OC5=C4)(C)C)OC)C
InChI InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25+/m0/s1
InChI Key SVHCNENPWOPFOI-AVRWGWEMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O5
Molecular Weight 420.50 g/mol
Exact Mass 420.19367399 g/mol
Topological Polar Surface Area (TPSA) 57.20 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL4638927
CHEBI:176050
152511-44-9
BDBM50539735
(1R,13R)-15-methoxy-7,7-dimethyl-16-(3-methylbut-2-enyl)-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol

2D Structure

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2D Structure of Kanzonol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.7145 71.45%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7470 74.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9090 90.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9798 97.98%
P-glycoprotein inhibitior + 0.7901 79.01%
P-glycoprotein substrate + 0.6020 60.20%
CYP3A4 substrate + 0.6565 65.65%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate + 0.3827 38.27%
CYP3A4 inhibition + 0.5503 55.03%
CYP2C9 inhibition + 0.7482 74.82%
CYP2C19 inhibition + 0.8659 86.59%
CYP2D6 inhibition - 0.7681 76.81%
CYP1A2 inhibition + 0.8433 84.33%
CYP2C8 inhibition + 0.7538 75.38%
CYP inhibitory promiscuity + 0.8472 84.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8496 84.96%
Skin irritation - 0.7940 79.40%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis + 0.5746 57.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3724 37.24%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7204 72.04%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7713 77.13%
Acute Oral Toxicity (c) III 0.5507 55.07%
Estrogen receptor binding + 0.9281 92.81%
Androgen receptor binding + 0.6402 64.02%
Thyroid receptor binding + 0.8109 81.09%
Glucocorticoid receptor binding + 0.8562 85.62%
Aromatase binding + 0.5552 55.52%
PPAR gamma + 0.7942 79.42%
Honey bee toxicity - 0.7928 79.28%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9843 98.43%

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 99.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.82% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.73% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.39% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.52% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.24% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.35% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.31% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.21% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.10% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.02% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.83% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.25% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.50% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.17% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.81% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.54% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.06% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.86% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.06% 90.17%

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 glabra
Glycyrrhiza inflata
Glycyrrhiza uralensis
Glycyrrhiza uralensis
Mitracarpus hirtus

Cross-Links

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PubChem 101666840
NPASS NPC21696
LOTUS LTS0018092
wikiData Q105261989