Flavamine

Details

Top
Internal ID 8e02c574-016f-405b-91d3-00330f2bc4b6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones
IUPAC Name 6-(diethylaminomethyl)-3-methyl-2-phenylchromen-4-one
SMILES (Canonical) CCN(CC)CC1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3
SMILES (Isomeric) CCN(CC)CC1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3
InChI InChI=1S/C21H23NO2/c1-4-22(5-2)14-16-11-12-19-18(13-16)20(23)15(3)21(24-19)17-9-7-6-8-10-17/h6-13H,4-5,14H2,1-3H3
InChI Key LJVZNDLLRXZPNO-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H23NO2
Molecular Weight 321.40 g/mol
Exact Mass 321.172878976 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
Flavamine [INN]
15686-60-9
6-(diethylaminomethyl)-3-methyl-2-phenylchromen-4-one
QL5Z51GXKI
6-((Diethylamino)methyl)-3-methylflavone
Flavaminum [INN-Latin]
Flavamina [DCIT]
Flavaminum
Flavamina
UNII-QL5Z51GXKI
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Flavamine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 + 0.5561 55.61%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5636 56.36%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.9019 90.19%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9584 95.84%
P-glycoprotein inhibitior + 0.8789 87.89%
P-glycoprotein substrate - 0.6030 60.30%
CYP3A4 substrate - 0.5152 51.52%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate + 0.3779 37.79%
CYP3A4 inhibition - 0.9087 90.87%
CYP2C9 inhibition - 0.6477 64.77%
CYP2C19 inhibition - 0.5912 59.12%
CYP2D6 inhibition - 0.8960 89.60%
CYP1A2 inhibition + 0.8469 84.69%
CYP2C8 inhibition + 0.5149 51.49%
CYP inhibitory promiscuity + 0.6723 67.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5842 58.42%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8319 83.19%
Skin irritation - 0.7420 74.20%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7789 77.89%
Micronuclear + 0.5159 51.59%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8108 81.08%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9383 93.83%
Acute Oral Toxicity (c) III 0.4803 48.03%
Estrogen receptor binding + 0.8216 82.16%
Androgen receptor binding + 0.8269 82.69%
Thyroid receptor binding + 0.6137 61.37%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.8800 88.00%
PPAR gamma + 0.8813 88.13%
Honey bee toxicity - 0.8694 86.94%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8331 83.31%

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
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL240 Q12809 HERG 98.27% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.98% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.81% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 90.71% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.12% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.50% 92.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.74% 93.65%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.87% 85.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.82% 93.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.67% 96.37%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.22% 93.99%

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.
Aconitum flavum
Aconitum sachalinense subsp. yezoense
Castanopsis fissa
Quercus salicina
Sloanea rhodantha

Cross-Links

Top
PubChem 27443
LOTUS LTS0213036
wikiData Q105165093