Oxalicumone C

Details

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Internal ID 390656af-d62c-4b93-b7bd-e6fb85e591c9
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name methyl 3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-7-methyl-4-oxochromen-2-yl]propanoate
SMILES (Canonical) CC1=CC(=C2C(=C1)OC(=C(C2=O)C(C(=O)OC)O)CCC(=O)OC)O
SMILES (Isomeric) CC1=CC(=C2C(=C1)OC(=C(C2=O)[C@@H](C(=O)OC)O)CCC(=O)OC)O
InChI InChI=1S/C17H18O8/c1-8-6-9(18)13-11(7-8)25-10(4-5-12(19)23-2)14(15(13)20)16(21)17(22)24-3/h6-7,16,18,21H,4-5H2,1-3H3/t16-/m0/s1
InChI Key JDTXOMFNSOSPQZ-INIZCTEOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H18O8
Molecular Weight 350.30 g/mol
Exact Mass 350.10016753 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Oxalicumone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7450 74.50%
Caco-2 + 0.7695 76.95%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7473 74.73%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior + 0.8332 83.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6204 62.04%
P-glycoprotein inhibitior - 0.6367 63.67%
P-glycoprotein substrate - 0.7416 74.16%
CYP3A4 substrate + 0.5736 57.36%
CYP2C9 substrate + 0.6419 64.19%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition - 0.9570 95.70%
CYP2C9 inhibition - 0.7927 79.27%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.8816 88.16%
CYP1A2 inhibition + 0.5850 58.50%
CYP2C8 inhibition - 0.6293 62.93%
CYP inhibitory promiscuity - 0.7982 79.82%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7215 72.15%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.6703 67.03%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5401 54.01%
Human Ether-a-go-go-Related Gene inhibition - 0.7428 74.28%
Micronuclear - 0.6741 67.41%
Hepatotoxicity + 0.6262 62.62%
skin sensitisation - 0.9344 93.44%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6964 69.64%
Acute Oral Toxicity (c) III 0.4507 45.07%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.6195 61.95%
Thyroid receptor binding - 0.6469 64.69%
Glucocorticoid receptor binding + 0.8295 82.95%
Aromatase binding - 0.6209 62.09%
PPAR gamma + 0.7051 70.51%
Honey bee toxicity - 0.8806 88.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9191 91.91%

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 98.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.44% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.34% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.97% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.34% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.01% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.95% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.80% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.37% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.27% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.26% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.73% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 80.62% 91.19%

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.
Pulicaria undulata subsp. undulata
Pyrus communis

Cross-Links

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PubChem 122399807
NPASS NPC182777
LOTUS LTS0049825
wikiData Q77384200