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Procumbenoside A

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 a6351b3e-7e63-495c-88a7-2ac95c22fd1b
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(CO)O)OC5C(C(C(CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
SMILES (Isomeric) COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
InChI InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24-,25+,27+,29-,30+,31-/m1/s1
InChI Key HBUCXSOGVZJQHH-RMTLSDLPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H32O15
Molecular Weight 644.60 g/mol
Exact Mass 644.17412031 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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CHEMBL508105
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

2D Structure

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2D Structure of Procumbenoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6797 67.97%
Caco-2 - 0.8446 84.46%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5810 58.10%
OATP2B1 inhibitior - 0.8642 86.42%
OATP1B1 inhibitior + 0.8929 89.29%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.6561 65.61%
P-glycoprotein substrate + 0.5859 58.59%
CYP3A4 substrate + 0.6959 69.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.5271 52.71%
CYP2C9 inhibition - 0.8892 88.92%
CYP2C19 inhibition - 0.8349 83.49%
CYP2D6 inhibition - 0.8837 88.37%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.7299 72.99%
CYP inhibitory promiscuity - 0.6678 66.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5603 56.03%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.8046 80.46%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8073 80.73%
Micronuclear + 0.7033 70.33%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.8697 86.97%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6276 62.76%
Acute Oral Toxicity (c) III 0.7163 71.63%
Estrogen receptor binding + 0.8371 83.71%
Androgen receptor binding + 0.6530 65.30%
Thyroid receptor binding + 0.5318 53.18%
Glucocorticoid receptor binding + 0.7303 73.03%
Aromatase binding + 0.5826 58.26%
PPAR gamma + 0.7219 72.19%
Honey bee toxicity - 0.7200 72.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 0.6967 69.67%

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 99.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.41% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.23% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 96.61% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.54% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.52% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.96% 94.80%
CHEMBL2535 P11166 Glucose transporter 95.04% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.22% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.62% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.44% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 89.75% 92.98%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 88.42% 95.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.33% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.51% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.86% 97.14%
CHEMBL4208 P20618 Proteasome component C5 84.22% 90.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.16% 97.28%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.62% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.59% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 80.34% 91.49%

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.
Garcinia subelliptica
Justicia procumbens

Cross-Links

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PubChem 10484309
NPASS NPC35266
LOTUS LTS0171147
wikiData Q105025488