PlantaeDB Logo
Login Sign-up

Ugonin G

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

Top
Internal ID ce16369a-61bb-4358-9d1d-2b5eb6da02c9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
IUPAC Name 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl]chromen-4-one
SMILES (Canonical) CC1=CCCC(C1CC2=C(C3=C(C=C2O)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)(C)C
SMILES (Isomeric) CC1=CCCC([C@H]1CC2=C(C3=C(C=C2O)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)(C)C
InChI InChI=1S/C25H26O6/c1-13-5-4-10-25(2,3)17(13)11-16-18(27)12-19-20(21(16)28)22(29)23(30)24(31-19)14-6-8-15(26)9-7-14/h5-9,12,17,26-28,30H,4,10-11H2,1-3H3/t17-/m0/s1
InChI Key ZDMLVDJENNJFML-KRWDZBQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H26O6
Molecular Weight 422.50 g/mol
Exact Mass 422.17293854 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

Top
3,5,7,4'-Tetrahydroxy-6-(2,6,6-trimethyl-2-cyclohexenylmethyl)flavone
3,5,7-Trihydroxy-2-(4-hydroxy-phenyl)-6-(2,6,6-trimethyl-cyclohex-2-enylmethyl)-chromen-4-one
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-{[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl}-4H-chromen-4-one
4H-1-benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[[(1R)-2,6,6-trimethyl-2-cyclohexen-1-yl]methyl]-
InChI=1/C25H26O6/c1-13-5-4-10-25(2,3)17(13)11-16-18(27)12-19-20(21(16)28)22(29)23(30)24(31-19)14-6-8-15(26)9-7-14/h5-9,12,17,26-28,30H,4,10-11H2,1-3H

2D Structure

Top
2D Structure of Ugonin G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.8494 84.94%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7063 70.63%
OATP2B1 inhibitior + 0.5773 57.73%
OATP1B1 inhibitior + 0.8635 86.35%
OATP1B3 inhibitior + 0.8636 86.36%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.8578 85.78%
P-glycoprotein inhibitior + 0.5982 59.82%
P-glycoprotein substrate + 0.5876 58.76%
CYP3A4 substrate + 0.6747 67.47%
CYP2C9 substrate + 0.6206 62.06%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.6618 66.18%
CYP2C9 inhibition + 0.5417 54.17%
CYP2C19 inhibition + 0.5196 51.96%
CYP2D6 inhibition - 0.8766 87.66%
CYP1A2 inhibition + 0.6377 63.77%
CYP2C8 inhibition + 0.9441 94.41%
CYP inhibitory promiscuity + 0.6284 62.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7410 74.10%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.7126 71.26%
Skin irritation - 0.7404 74.04%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6648 66.48%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5320 53.20%
skin sensitisation - 0.7808 78.08%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7961 79.61%
Acute Oral Toxicity (c) III 0.4948 49.48%
Estrogen receptor binding + 0.8772 87.72%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding + 0.6484 64.84%
Glucocorticoid receptor binding + 0.9158 91.58%
Aromatase binding + 0.7634 76.34%
PPAR gamma + 0.8875 88.75%
Honey bee toxicity - 0.8154 81.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 98.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.36% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.19% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.96% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.26% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 90.69% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.62% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 89.95% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.72% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL233 P35372 Mu opioid receptor 87.34% 97.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.28% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 85.97% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.98% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.87% 85.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.40% 91.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.99% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.87% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.73% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.36% 95.64%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.92% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.32% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.23% 95.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.20% 95.78%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 80.05% 90.48%

Plants that contains it

Top
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.
Helminthostachys zeylanica

Cross-Links

Top
PubChem 5324506
LOTUS LTS0041693
wikiData Q105372407