Sericetin

Details

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Internal ID ebac218f-bf58-4fc4-80c9-e52f60c3f80f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
IUPAC Name 5,7-dihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenylpyrano[3,2-g]chromen-6-one
SMILES (Canonical) CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)O)C4=CC=CC=C4)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)O)C4=CC=CC=C4)O)C=CC(O2)(C)C)C
InChI InChI=1S/C25H24O5/c1-14(2)10-11-17-23-16(12-13-25(3,4)30-23)19(26)18-20(27)21(28)22(29-24(17)18)15-8-6-5-7-9-15/h5-10,12-13,26,28H,11H2,1-4H3
InChI Key BPGVKIFGOXGHPB-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C25H24O5
Molecular Weight 404.50 g/mol
Exact Mass 404.16237386 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.56
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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KBio1_001233
Spectrum_000230
SpecPlus_000193
Spectrum2_001897
Spectrum3_001265
Spectrum4_001525
Spectrum5_000030
BSPBio_002830
KBioGR_001930
KBioSS_000710
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sericetin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 + 0.4882 48.82%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.9413 94.13%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9388 93.88%
P-glycoprotein inhibitior + 0.8118 81.18%
P-glycoprotein substrate - 0.5619 56.19%
CYP3A4 substrate + 0.5913 59.13%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition - 0.8295 82.95%
CYP2C9 inhibition + 0.9021 90.21%
CYP2C19 inhibition + 0.9059 90.59%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.7435 74.35%
CYP2C8 inhibition + 0.5762 57.62%
CYP inhibitory promiscuity + 0.8470 84.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6092 60.92%
Eye corrosion - 0.9920 99.20%
Eye irritation + 0.6358 63.58%
Skin irritation - 0.7128 71.28%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7130 71.30%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5699 56.99%
skin sensitisation - 0.7200 72.00%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5518 55.18%
Acute Oral Toxicity (c) III 0.7316 73.16%
Estrogen receptor binding + 0.8974 89.74%
Androgen receptor binding + 0.7207 72.07%
Thyroid receptor binding + 0.6675 66.75%
Glucocorticoid receptor binding + 0.8473 84.73%
Aromatase binding + 0.7110 71.10%
PPAR gamma + 0.8534 85.34%
Honey bee toxicity - 0.7940 79.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.77% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.10% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.91% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.83% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.89% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.76% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.68% 95.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.18% 85.30%

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.
Dunbaria longiracemosa

Cross-Links

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PubChem 4020240
LOTUS LTS0155255
wikiData Q27163888