Impatienoside E

Details

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Internal ID bf475737-03aa-4c85-8f50-aab4f57102f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,10R,12aS,14aR,14bR)-10-acetyloxy-9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC(=O)OC1C(C2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OOC8C(C(C(C(O8)CO)O)O)O)C)C)C2CC1(C)C)C)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O
SMILES (Isomeric) CC(=O)O[C@H]1C([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)OO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
InChI InChI=1S/C61H98O31/c1-23(66)82-48-49(90-51-42(76)36(70)29(21-81-51)86-52-43(77)37(71)33(67)26(18-62)83-52)57(4)15-16-60(7)24(25(57)17-56(48,2)3)9-10-31-58(5)13-12-32(59(6,22-65)30(58)11-14-61(31,60)8)87-54-46(41(75)40(74)45(88-54)50(79)80)89-55-47(39(73)35(69)28(20-64)85-55)91-92-53-44(78)38(72)34(68)27(19-63)84-53/h9,25-49,51-55,62-65,67-78H,10-22H2,1-8H3,(H,79,80)/t25-,26+,27+,28+,29-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46+,47+,48-,49?,51-,52-,53-,54+,55-,57+,58-,59+,60+,61+/m0/s1
InChI Key ZFPIQRKZOSVJCL-KGXSDAQTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H98O31
Molecular Weight 1327.40 g/mol
Exact Mass 1326.6092063 g/mol
Topological Polar Surface Area (TPSA) 489.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -4.56
H-Bond Acceptor 30
H-Bond Donor 17
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Impatienoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7311 73.11%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8536 85.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7999 79.99%
OATP1B3 inhibitior - 0.3650 36.50%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5724 57.24%
BSEP inhibitior + 0.9483 94.83%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.5721 57.21%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.8740 87.40%
CYP2C9 inhibition - 0.8473 84.73%
CYP2C19 inhibition - 0.8861 88.61%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.8409 84.09%
CYP2C8 inhibition + 0.8175 81.75%
CYP inhibitory promiscuity - 0.9570 95.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.6564 65.64%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7842 78.42%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6850 68.50%
Acute Oral Toxicity (c) III 0.7141 71.41%
Estrogen receptor binding + 0.7375 73.75%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.6471 64.71%
Glucocorticoid receptor binding + 0.8048 80.48%
Aromatase binding + 0.6999 69.99%
PPAR gamma + 0.8183 81.83%
Honey bee toxicity - 0.6303 63.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9778 97.78%

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 98.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.23% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.73% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.26% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.57% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.23% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.96% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.90% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.06% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.71% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.91% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.90% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.91% 86.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.32% 97.88%
CHEMBL340 P08684 Cytochrome P450 3A4 82.79% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.33% 89.00%
CHEMBL5028 O14672 ADAM10 82.17% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.17% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.03% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 81.71% 92.50%

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.
Impatiens siculifera

Cross-Links

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PubChem 101474437
LOTUS LTS0231005
wikiData Q105374543