Datin

Details

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Internal ID 51de43c3-9f0e-4c6e-a5dd-db9d563b7300
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
IUPAC Name 3,5-dihydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3O)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3O)O
InChI InChI=1S/C16H12O6/c1-21-8-6-11(18)13-12(7-8)22-16(15(20)14(13)19)9-4-2-3-5-10(9)17/h2-7,17-18,20H,1H3
InChI Key HKLUUHOGFLPVLP-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C16H12O6
Molecular Weight 300.26 g/mol
Exact Mass 300.06338810 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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SCHEMBL777545
LMPK12111623
2',3,5-trihydroxy-7-methoxyflavone

2D Structure

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2D Structure of Datin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.7447 74.47%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8113 81.13%
OATP2B1 inhibitior - 0.5530 55.30%
OATP1B1 inhibitior + 0.7495 74.95%
OATP1B3 inhibitior + 0.9877 98.77%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6443 64.43%
P-glycoprotein inhibitior - 0.4526 45.26%
P-glycoprotein substrate - 0.8247 82.47%
CYP3A4 substrate + 0.5674 56.74%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.6447 64.47%
CYP2C9 inhibition + 0.8876 88.76%
CYP2C19 inhibition + 0.9315 93.15%
CYP2D6 inhibition - 0.8064 80.64%
CYP1A2 inhibition + 0.9264 92.64%
CYP2C8 inhibition + 0.7756 77.56%
CYP inhibitory promiscuity + 0.7815 78.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5580 55.80%
Eye corrosion - 0.9749 97.49%
Eye irritation + 0.8416 84.16%
Skin irritation - 0.5737 57.37%
Skin corrosion - 0.9616 96.16%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8181 81.81%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9457 94.57%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) III 0.7641 76.41%
Estrogen receptor binding + 0.8573 85.73%
Androgen receptor binding + 0.8831 88.31%
Thyroid receptor binding + 0.6767 67.67%
Glucocorticoid receptor binding + 0.9242 92.42%
Aromatase binding + 0.8413 84.13%
PPAR gamma + 0.8854 88.54%
Honey bee toxicity - 0.9143 91.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8637 86.37%

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 98.93% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.22% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.43% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.28% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.70% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.48% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.98% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.20% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.23% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.76% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.74% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.26% 93.65%
CHEMBL2535 P11166 Glucose transporter 84.94% 98.75%
CHEMBL3194 P02766 Transthyretin 84.36% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.53% 95.50%

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.
Datisca cannabina

Cross-Links

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PubChem 44258715
LOTUS LTS0203749
wikiData Q105029733