Methyl-lathodoratin

Details

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Internal ID dd4ec661-021a-4109-b42c-291bd97dd5b8
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 3-ethyl-5-hydroxy-7-methoxychromen-4-one
SMILES (Canonical) CCC1=COC2=CC(=CC(=C2C1=O)O)OC
SMILES (Isomeric) CCC1=COC2=CC(=CC(=C2C1=O)O)OC
InChI InChI=1S/C12H12O4/c1-3-7-6-16-10-5-8(15-2)4-9(13)11(10)12(7)14/h4-6,13H,3H2,1-2H3
InChI Key JNRZSHBAPNUBNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O4
Molecular Weight 220.22 g/mol
Exact Mass 220.07355886 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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Methyllathodoratin
5-Hydroxy-7-methoxy-3-ethylchromone
3-Ethyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
168833LJ85
UNII-168833LJ85
4H-1-Benzopyran-4-one, 3-ethyl-5-hydroxy-7-methoxy-
76690-64-7
Methyl lathodoratin
JNRZSHBAPNUBNS-UHFFFAOYSA-N
3-Ethyl-5-hydroxy-7-methoxy-4H-chromen-4-one #
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl-lathodoratin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 + 0.7681 76.81%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7235 72.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9151 91.51%
OATP1B3 inhibitior + 0.9913 99.13%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5979 59.79%
P-glycoprotein inhibitior - 0.8872 88.72%
P-glycoprotein substrate - 0.9405 94.05%
CYP3A4 substrate - 0.5669 56.69%
CYP2C9 substrate - 0.5914 59.14%
CYP2D6 substrate - 0.8089 80.89%
CYP3A4 inhibition - 0.7266 72.66%
CYP2C9 inhibition + 0.6016 60.16%
CYP2C19 inhibition + 0.8760 87.60%
CYP2D6 inhibition - 0.7830 78.30%
CYP1A2 inhibition + 0.9225 92.25%
CYP2C8 inhibition - 0.6476 64.76%
CYP inhibitory promiscuity + 0.7458 74.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9113 91.13%
Carcinogenicity (trinary) Non-required 0.6557 65.57%
Eye corrosion - 0.9680 96.80%
Eye irritation + 0.9812 98.12%
Skin irritation - 0.7310 73.10%
Skin corrosion - 0.9807 98.07%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6831 68.31%
Micronuclear + 0.7659 76.59%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9169 91.69%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5071 50.71%
Acute Oral Toxicity (c) II 0.4931 49.31%
Estrogen receptor binding + 0.6740 67.40%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding - 0.7023 70.23%
Glucocorticoid receptor binding - 0.4684 46.84%
Aromatase binding + 0.7536 75.36%
PPAR gamma + 0.6334 63.34%
Honey bee toxicity - 0.9193 91.93%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9159 91.59%

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 98.66% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.72% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.53% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.34% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.76% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.16% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.70% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.59% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.24% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.54% 99.15%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.70% 80.00%

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.
Lathyrus odoratus

Cross-Links

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PubChem 5376283
LOTUS LTS0087167
wikiData Q27896968