Querciformolide A

Details

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Internal ID 96109fd2-8832-45b7-a917-bf94e720dc4a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,3S,4R,7S,8R,12R)-3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(CC3CCC(C(=O)CCC1(O2)C)(OC(=O)C3=C)C)O)C
SMILES (Isomeric) CC(=O)O[C@H]1CC[C@@]2([C@H](C[C@H]3CC[C@](C(=O)CC[C@]1(O2)C)(OC(=O)C3=C)C)O)C
InChI InChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3/t15-,17+,18+,20-,21-,22-/m1/s1
InChI Key JSILRCIAUYHSMM-ZVNQDOHQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H32O7
Molecular Weight 408.50 g/mol
Exact Mass 408.21480336 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEMBL490421

2D Structure

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2D Structure of Querciformolide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9515 95.15%
Caco-2 - 0.5531 55.31%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7548 75.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8988 89.88%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7342 73.42%
BSEP inhibitior + 0.7161 71.61%
P-glycoprotein inhibitior - 0.4599 45.99%
P-glycoprotein substrate - 0.7478 74.78%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8887 88.87%
CYP3A4 inhibition - 0.7110 71.10%
CYP2C9 inhibition - 0.8515 85.15%
CYP2C19 inhibition - 0.8149 81.49%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.7153 71.53%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8263 82.63%
Skin irritation + 0.5284 52.84%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5983 59.83%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5541 55.41%
skin sensitisation - 0.7817 78.17%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.8126 81.26%
Acute Oral Toxicity (c) III 0.5160 51.60%
Estrogen receptor binding + 0.8534 85.34%
Androgen receptor binding + 0.6151 61.51%
Thyroid receptor binding + 0.5517 55.17%
Glucocorticoid receptor binding + 0.8539 85.39%
Aromatase binding + 0.7707 77.07%
PPAR gamma - 0.5178 51.78%
Honey bee toxicity - 0.7746 77.46%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9813 98.13%

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 97.16% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.87% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.59% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.06% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.75% 82.69%
CHEMBL2581 P07339 Cathepsin D 88.15% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.28% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.86% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 85.59% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 85.52% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.60% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.55% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.47% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.09% 89.00%
CHEMBL5028 O14672 ADAM10 83.84% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.75% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.92% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.20% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.91% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 25137619
LOTUS LTS0092331
wikiData Q105134387