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hypoglaucin 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 9c38bcc3-519d-45be-81a2-c00311ef20b9
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)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(1S,2R,3R,4R,5S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H74O15/c1-20-9-14-46(55-19-20)22(3)32-29(61-46)17-28-26-8-7-24-16-25(10-12-44(24,5)27(26)11-13-45(28,32)6)57-43-41(58-30-15-21(2)33(48)37(52)35(30)50)40(36(51)31(18-47)59-43)60-42-39(54)38(53)34(49)23(4)56-42/h7,20-23,25-43,47-54H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+/m0/s1
InChI Key SRFKCMVQTOGLCC-NSNPDTTGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O15
Molecular Weight 867.10 g/mol
Exact Mass 866.50277165 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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(-)-Hypoglaucine A
GTPL842
Q27078008

2D Structure

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2D Structure of hypoglaucin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7865 78.65%
P-glycoprotein inhibitior + 0.7222 72.22%
P-glycoprotein substrate + 0.6022 60.22%
CYP3A4 substrate + 0.7513 75.13%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8283 82.83%
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 + 0.7844 78.44%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7666 76.66%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9821 98.21%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7933 79.33%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8463 84.63%
Androgen receptor binding + 0.7133 71.33%
Thyroid receptor binding - 0.5869 58.69%
Glucocorticoid receptor binding - 0.5534 55.34%
Aromatase binding + 0.6768 67.68%
PPAR gamma + 0.7206 72.06%
Honey bee toxicity - 0.5637 56.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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 98.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.88% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.24% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.35% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.31% 95.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.66% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.66% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.91% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.59% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.17% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.52% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.33% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 84.80% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.82% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.62% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.54% 93.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.70% 94.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.30% 97.31%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.24% 94.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.05% 91.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.94% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 97.50%

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.
Tacca chantrieri

Cross-Links

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PubChem 71446540
LOTUS LTS0001173
wikiData Q27078008