CID 162876739

Details

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Internal ID 565478c7-52df-4128-87af-32f65bf58e9e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name
SMILES (Canonical) CC1(C2(CC(=O)C3(C(C2(C)O)CCC(C34C(O4)C(=O)OC)(C)C(=O)C5=COC=C5)C)C=CC(=O)O1)C
SMILES (Isomeric) CC1(C2(CC(=O)C3(C(C2(C)O)CCC(C34C(O4)C(=O)OC)(C)C(=O)C5=COC=C5)C)C=CC(=O)O1)C
InChI InChI=1S/C27H32O9/c1-22(2)26(11-8-18(29)35-22)13-17(28)24(4)16(25(26,5)32)7-10-23(3,19(30)15-9-12-34-14-15)27(24)20(36-27)21(31)33-6/h8-9,11-12,14,16,20,32H,7,10,13H2,1-6H3
InChI Key GJLBWHSLFFELLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32O9
Molecular Weight 500.50 g/mol
Exact Mass 500.20463259 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 162876739

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9636 96.36%
Caco-2 - 0.6217 62.17%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7729 77.29%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.7978 79.78%
OATP1B3 inhibitior - 0.4413 44.13%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.8707 87.07%
P-glycoprotein inhibitior + 0.7695 76.95%
P-glycoprotein substrate - 0.5347 53.47%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.6073 60.73%
CYP2C9 inhibition - 0.8016 80.16%
CYP2C19 inhibition - 0.7839 78.39%
CYP2D6 inhibition - 0.9170 91.70%
CYP1A2 inhibition - 0.7340 73.40%
CYP2C8 inhibition + 0.6382 63.82%
CYP inhibitory promiscuity - 0.9161 91.61%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4586 45.86%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8775 87.75%
Skin irritation - 0.6692 66.92%
Skin corrosion - 0.8840 88.40%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6263 62.63%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.8305 83.05%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5788 57.88%
Acute Oral Toxicity (c) I 0.4578 45.78%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding + 0.7063 70.63%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.7974 79.74%
PPAR gamma + 0.5910 59.10%
Honey bee toxicity - 0.8314 83.14%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9756 97.56%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.35% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.51% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.44% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.35% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.15% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.66% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.53% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.37% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.23% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.87% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%

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.
Harrisonia abyssinica

Cross-Links

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PubChem 162876739
LOTUS LTS0094928
wikiData Q105009452