[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2-(3-benzoylphenyl)propanoate

Details

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Internal ID 3cce4563-d4fa-422c-8157-de32ff3bbbee
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2-(3-benzoylphenyl)propanoate
SMILES (Canonical) CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C28H34O13/c1-13(15-8-5-9-16(10-15)19(31)14-6-3-2-4-7-14)26(37)41-28-25(23(35)21(33)18(12-30)39-28)40-27-24(36)22(34)20(32)17(11-29)38-27/h2-10,13,17-18,20-25,27-30,32-36H,11-12H2,1H3
InChI Key AOKPPWBWHHQDCN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O13
Molecular Weight 578.60 g/mol
Exact Mass 578.19994113 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.81
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2-(3-benzoylphenyl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9388 93.88%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7703 77.03%
OATP2B1 inhibitior - 0.8489 84.89%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9560 95.60%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7764 77.64%
P-glycoprotein inhibitior - 0.5569 55.69%
P-glycoprotein substrate - 0.8388 83.88%
CYP3A4 substrate + 0.5369 53.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9534 95.34%
CYP2C9 inhibition - 0.9253 92.53%
CYP2C19 inhibition - 0.9469 94.69%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.9623 96.23%
CYP2C8 inhibition - 0.6584 65.84%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6907 69.07%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.9002 90.02%
Skin corrosion - 0.9678 96.78%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6826 68.26%
Micronuclear - 0.5641 56.41%
Hepatotoxicity - 0.6716 67.16%
skin sensitisation - 0.9405 94.05%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8829 88.29%
Acute Oral Toxicity (c) III 0.5657 56.57%
Estrogen receptor binding + 0.8331 83.31%
Androgen receptor binding + 0.5993 59.93%
Thyroid receptor binding + 0.5841 58.41%
Glucocorticoid receptor binding - 0.4851 48.51%
Aromatase binding - 0.5134 51.34%
PPAR gamma + 0.6495 64.95%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6514 65.14%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.37% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.17% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.38% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.63% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 90.10% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.65% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.56% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.29% 94.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.77% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.93% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.83% 94.08%
CHEMBL5028 O14672 ADAM10 82.90% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.02% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.60% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 80.29% 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.
Panax ginseng

Cross-Links

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PubChem 14352579
LOTUS LTS0180081
wikiData Q104915751