Flavaprenin 7,4'-diglucoside

Details

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Internal ID 76113f5b-acfa-4d00-bdb5-e1351964bd1b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C
InChI InChI=1S/C32H40O15/c1-13(2)3-8-16-20(45-32-29(42)27(40)25(38)22(12-34)47-32)10-18(36)23-17(35)9-19(44-30(16)23)14-4-6-15(7-5-14)43-31-28(41)26(39)24(37)21(11-33)46-31/h3-7,10,19,21-22,24-29,31-34,36-42H,8-9,11-12H2,1-2H3
InChI Key SWHOWAZBASIDAD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O15
Molecular Weight 664.60 g/mol
Exact Mass 664.23672056 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.04
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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CHEBI:187530
LMPK12140228
5-hydroxy-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

2D Structure

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2D Structure of Flavaprenin 7,4'-diglucoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8197 81.97%
Caco-2 - 0.8888 88.88%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7345 73.45%
OATP2B1 inhibitior - 0.8543 85.43%
OATP1B1 inhibitior + 0.8928 89.28%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8127 81.27%
P-glycoprotein inhibitior + 0.5917 59.17%
P-glycoprotein substrate - 0.8036 80.36%
CYP3A4 substrate + 0.6346 63.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.9452 94.52%
CYP2C9 inhibition - 0.7331 73.31%
CYP2C19 inhibition - 0.6690 66.90%
CYP2D6 inhibition - 0.8359 83.59%
CYP1A2 inhibition - 0.6926 69.26%
CYP2C8 inhibition - 0.5729 57.29%
CYP inhibitory promiscuity + 0.5084 50.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7421 74.21%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7603 76.03%
Micronuclear - 0.5467 54.67%
Hepatotoxicity - 0.6842 68.42%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4699 46.99%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.5626 56.26%
Thyroid receptor binding - 0.5342 53.42%
Glucocorticoid receptor binding - 0.5418 54.18%
Aromatase binding + 0.5344 53.44%
PPAR gamma + 0.7446 74.46%
Honey bee toxicity - 0.7211 72.11%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9787 97.87%

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 99.63% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.39% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.10% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.82% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.28% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.10% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.31% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL4208 P20618 Proteasome component C5 89.06% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.80% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.78% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.16% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.11% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.44% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.46% 96.00%

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.
Phellodendron amurense
Picrasma quassioides

Cross-Links

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PubChem 42607894
LOTUS LTS0137661
wikiData Q105262677