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Fumotonaringin

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 c32074e0-de92-4d03-bb61-96962d388f08
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-7-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)OC)O)O)O)O
SMILES (Isomeric) CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)OC)O)O)O)O
InChI InChI=1S/C28H34O14/c1-11-21(33)22(34)23(35)27(38-11)42-26-24(36)25(37-2)19(10-29)41-28(26)39-14-7-15(31)20-16(32)9-17(40-18(20)8-14)12-3-5-13(30)6-4-12/h3-8,11,17,19,21-31,33-36H,9-10H2,1-2H3/t11?,17?,19?,21-,22?,23-,24-,25+,26?,27-,28+/m0/s1
InChI Key JGZGBQHYQFWJHN-YPZHRIJRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O14
Molecular Weight 594.60 g/mol
Exact Mass 594.19485575 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.51
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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Naringenin 7-rhamnosyl-(1->2)-(4-O-methylglucoside)
5,7,4'-Trihydroxyflavanone 7-rhamnosyl-(1->2)-(4-O-methylglucoside)
LMPK12140261

2D Structure

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2D Structure of Fumotonaringin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5546 55.46%
Caco-2 - 0.8930 89.30%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.6552 65.52%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.9328 93.28%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6500 65.00%
P-glycoprotein inhibitior - 0.8403 84.03%
P-glycoprotein substrate - 0.5883 58.83%
CYP3A4 substrate + 0.6629 66.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8502 85.02%
CYP3A4 inhibition - 0.7606 76.06%
CYP2C9 inhibition - 0.8240 82.40%
CYP2C19 inhibition - 0.9078 90.78%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.8850 88.50%
CYP2C8 inhibition + 0.5374 53.74%
CYP inhibitory promiscuity - 0.5297 52.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.8278 82.78%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7080 70.80%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9175 91.75%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6474 64.74%
Acute Oral Toxicity (c) III 0.6576 65.76%
Estrogen receptor binding + 0.7679 76.79%
Androgen receptor binding - 0.5434 54.34%
Thyroid receptor binding + 0.5390 53.90%
Glucocorticoid receptor binding + 0.5779 57.79%
Aromatase binding + 0.5335 53.35%
PPAR gamma + 0.6951 69.51%
Honey bee toxicity - 0.6572 65.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7461 74.61%

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 99.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.66% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.11% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.94% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL4208 P20618 Proteasome component C5 91.43% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.69% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.22% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 89.32% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.71% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.67% 94.80%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.05% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.72% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.73% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.14% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.10% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.01% 99.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.66% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.49% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.16% 85.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.70% 99.23%

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.
Citrus × aurantium
Microlepia marginata

Cross-Links

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PubChem 42607924
NPASS NPC166597
LOTUS LTS0232952
wikiData Q104252373