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Pseudoprotogracillin

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 ff13e4fe-a7f1-4684-8046-b152bcf209cc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82O22/c1-20(19-65-46-41(62)39(60)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-42(63)38(59)34(55)22(3)66-47)44(37(58)32(18-54)71-49)72-48-43(64)40(61)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+/m1/s1
InChI Key JNZLXJWNXMGDGS-CRPAHPMISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O22
Molecular Weight 1047.20 g/mol
Exact Mass 1046.52977424 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -2.06
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

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637349-03-2
HY-N4270
AKOS040750434
FS-8074
CS-0032599

2D Structure

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2D Structure of Pseudoprotogracillin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8816 88.16%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8480 84.80%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate + 0.7025 70.25%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8297 82.97%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7517 75.17%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8737 87.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8117 81.17%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9508 95.08%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8545 85.45%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding + 0.6471 64.71%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.7714 77.14%
Honey bee toxicity - 0.6073 60.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.13% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.02% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.55% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.75% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.07% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.77% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.59% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.58% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.07% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.57% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.15% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.56% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.21% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 83.98% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.72% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.57% 97.79%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.82% 91.65%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.68% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.01% 96.61%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.85% 85.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.05% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.98% 96.90%
CHEMBL4581 P52732 Kinesin-like protein 1 80.96% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 80.93% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.72% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.46% 100.00%

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.
Dioscorea futschauensis

Cross-Links

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PubChem 11240167
LOTUS LTS0056613
wikiData Q105132194