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Senegin IV

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 238e55bf-f038-4f17-8360-8d85a79819bc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C81H122O39/c1-31-46(87)51(92)56(97)68(107-31)116-63-60(101)72(109-33(3)61(63)115-67-55(96)50(91)42(29-106-67)113-70-58(99)53(94)48(89)40(27-82)111-70)118-65-64(117-69-57(98)52(93)47(88)32(2)108-69)62(114-45(86)18-13-35-11-14-36(105-10)15-12-35)34(4)110-73(65)120-75(104)80-22-21-76(5,6)25-38(80)37-16-17-43-77(7)26-39(85)66(119-71-59(100)54(95)49(90)41(28-83)112-71)79(9,74(102)103)44(77)19-20-78(43,8)81(37,30-84)24-23-80/h11-16,18,31-34,38-44,46-73,82-85,87-101H,17,19-30H2,1-10H3,(H,102,103)/b18-13+/t31-,32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,46-,47-,48-,49+,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,77+,78+,79-,80-,81-/m0/s1
InChI Key ARSZFSLDAVWWJY-OKMFKZBXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C81H122O39
Molecular Weight 1719.80 g/mol
Exact Mass 1718.7563240 g/mol
Topological Polar Surface Area (TPSA) 603.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -4.53
H-Bond Acceptor 38
H-Bond Donor 20
Rotatable Bonds 22

Synonyms

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51005-46-0
RefChem:182387
(2S,3R,4R,4AS,6as,6BR,8ar,12ar,14ar,14BR)-8a-((((2R,3R,4S,5R,6R)-3-(((2S,3S,4S,5R,6R)-5-(((2R,3S,4R,5R)-3,4-dihydroxy-5-(((2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-3-hydroxy-6-methyl-4-(((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-5-((3-(4-methoxyphenyl)prop-2-enoyl)oxy)-6-methyl-4-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-(((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate
(2S,3R,4R,4AS,6as,6BR,8ar,12ar,14ar,14BR)-8a-({[(2R,3R,4S,5R,6R)-3-{[(2S,3S,4S,5R,6R)-5-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-((2S,3R,4S,5S,6R)-3-((2S,3R,4S,5S,6S)-5-((2S,3R,4R,5R)-3,4-dihydroxy-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-6-methyl-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-((E)-3-(4-methoxyphenyl)prop-2-enoyl)oxy-6-methyl-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C17761

2D Structure

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2D Structure of Senegin IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8498 84.98%
Caco-2 - 0.8581 85.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7899 78.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7944 79.44%
OATP1B3 inhibitior - 0.2743 27.43%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9585 95.85%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.7385 73.85%
CYP3A4 substrate + 0.7487 74.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.7267 72.67%
CYP2C9 inhibition - 0.8290 82.90%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.7939 79.39%
CYP2C8 inhibition + 0.8255 82.55%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5897 58.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.6958 69.58%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7584 75.84%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8977 89.77%
Acute Oral Toxicity (c) III 0.5833 58.33%
Estrogen receptor binding + 0.5432 54.32%
Androgen receptor binding + 0.7653 76.53%
Thyroid receptor binding + 0.7540 75.40%
Glucocorticoid receptor binding + 0.8169 81.69%
Aromatase binding + 0.7676 76.76%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.6243 62.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9767 97.67%

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 99.86% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.04% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.29% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.67% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.59% 96.00%
CHEMBL4302 P08183 P-glycoprotein 1 93.25% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.27% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.14% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.15% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.14% 95.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.62% 86.92%
CHEMBL2581 P07339 Cathepsin D 84.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.94% 99.17%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.61% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.22% 93.00%
CHEMBL4208 P20618 Proteasome component C5 82.93% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.96% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.70% 97.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.92% 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.
Polygala senega
Polygala sibirica
Polygala tenuifolia

Cross-Links

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PubChem 71448934
NPASS NPC252015
LOTUS LTS0085987
wikiData Q104391634