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Mudanpioside J

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d6a7f21c-6969-4c57-b08d-2804f748c582
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILES (Canonical) CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C=C7)O)OC)O)O)O)O
SMILES (Isomeric) C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C=C7)O)OC)O)O)O)O
InChI InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1
InChI Key WQDKJKKWQBBKSZ-DYMNNOMASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H34O14
Molecular Weight 630.60 g/mol
Exact Mass 630.19485575 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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262350-52-7
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
MudanpiosideJ
CHEMBL2205291
HY-N7278
AKOS040762989
CS-0112908

2D Structure

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2D Structure of Mudanpioside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7538 75.38%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5904 59.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9043 90.43%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7270 72.70%
P-glycoprotein inhibitior + 0.6887 68.87%
P-glycoprotein substrate - 0.5436 54.36%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 0.7992 79.92%
CYP2D6 substrate - 0.8386 83.86%
CYP3A4 inhibition - 0.7820 78.20%
CYP2C9 inhibition - 0.8885 88.85%
CYP2C19 inhibition - 0.8169 81.69%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.8325 83.25%
CYP2C8 inhibition + 0.8062 80.62%
CYP inhibitory promiscuity - 0.9516 95.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5894 58.94%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.7812 78.12%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6520 65.20%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.7770 77.70%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9471 94.71%
Acute Oral Toxicity (c) III 0.3508 35.08%
Estrogen receptor binding + 0.8421 84.21%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.5926 59.26%
Glucocorticoid receptor binding + 0.7139 71.39%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.7218 72.18%
Honey bee toxicity - 0.7897 78.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9890 98.90%

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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.36% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.41% 99.17%
CHEMBL2535 P11166 Glucose transporter 88.68% 98.75%
CHEMBL4208 P20618 Proteasome component C5 86.94% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.87% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.03% 96.00%
CHEMBL5028 O14672 ADAM10 83.60% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.49% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.39% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.69% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.56% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.54% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.45% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.23% 96.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.14% 95.83%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.99% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.70% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.35% 99.23%

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.
Paeonia anomala subsp. veitchii
Paeonia suffruticosa

Cross-Links

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PubChem 21593828
NPASS NPC188217
LOTUS LTS0106753
wikiData Q105310457