(+)-Puerol B 2''-O-glucoside

Details

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Internal ID 88f5df55-75d0-495f-8e29-885bc04d5146
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-[(4-hydroxyphenyl)methyl]-3-[4-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-furan-5-one
SMILES (Canonical) COC1=CC(=C(C=C1)C2=CC(=O)OC2CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) COC1=CC(=C(C=C1)C2=CC(=O)OC2CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C24H26O10/c1-31-14-6-7-15(16-10-20(27)32-17(16)8-12-2-4-13(26)5-3-12)18(9-14)33-24-23(30)22(29)21(28)19(11-25)34-24/h2-7,9-10,17,19,21-26,28-30H,8,11H2,1H3
InChI Key IOVBNDMOPKKFCH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H26O10
Molecular Weight 474.50 g/mol
Exact Mass 474.15259702 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (+)-Puerol B 2''-O-glucoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6353 63.53%
Caco-2 - 0.8755 87.55%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7653 76.53%
OATP2B1 inhibitior - 0.8406 84.06%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior + 0.9685 96.85%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9274 92.74%
P-glycoprotein inhibitior - 0.5279 52.79%
P-glycoprotein substrate - 0.5965 59.65%
CYP3A4 substrate + 0.6572 65.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.8356 83.56%
CYP2C9 inhibition - 0.6362 63.62%
CYP2C19 inhibition - 0.6154 61.54%
CYP2D6 inhibition - 0.8900 89.00%
CYP1A2 inhibition - 0.7644 76.44%
CYP2C8 inhibition + 0.6918 69.18%
CYP inhibitory promiscuity + 0.7643 76.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6406 64.06%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9437 94.37%
Skin irritation - 0.8185 81.85%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7394 73.94%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7677 76.77%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6443 64.43%
Acute Oral Toxicity (c) III 0.6450 64.50%
Estrogen receptor binding + 0.7262 72.62%
Androgen receptor binding + 0.6602 66.02%
Thyroid receptor binding + 0.5511 55.11%
Glucocorticoid receptor binding + 0.6209 62.09%
Aromatase binding - 0.5467 54.67%
PPAR gamma + 0.7001 70.01%
Honey bee toxicity - 0.7733 77.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity + 0.9133 91.33%

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 98.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.39% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.13% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 95.00% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.90% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.56% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.75% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.87% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.77% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.87% 86.92%
CHEMBL4208 P20618 Proteasome component C5 89.05% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.84% 95.50%
CHEMBL2535 P11166 Glucose transporter 88.23% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.12% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.57% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 83.58% 95.93%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.01% 85.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.43% 99.15%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.20% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.11% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.90% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 81.84% 94.73%
CHEMBL1921 P47901 Vasopressin V1b receptor 81.71% 92.50%

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.
Pueraria montana var. lobata
Styphnolobium japonicum

Cross-Links

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PubChem 137706295
LOTUS LTS0154681
wikiData Q105116923