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Notoginsenoside E

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 d5c8c17a-8747-462e-b4f7-e1a99d80be3f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[[17-[(E)-6-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)OO)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(C/C=C/C(C)(C)OO)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
InChI InChI=1S/C48H82O20/c1-43(2,68-61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H,10-12,14-21H2,1-8H3/b13-9+
InChI Key QIJZJJDYRMOHTP-UKTHLTGXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O20
Molecular Weight 979.20 g/mol
Exact Mass 978.53994500 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.56
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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Vinaginsenoside R19
(+)-Notoginsenoside E

2D Structure

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2D Structure of Notoginsenoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5627 56.27%
Caco-2 - 0.8932 89.32%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6365 63.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7916 79.16%
OATP1B3 inhibitior + 0.8884 88.84%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7756 77.56%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate - 0.6926 69.26%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8308 83.08%
CYP3A4 inhibition - 0.9413 94.13%
CYP2C9 inhibition - 0.8698 86.98%
CYP2C19 inhibition - 0.8543 85.43%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.6716 67.16%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.6823 68.23%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6745 67.45%
Human Ether-a-go-go-Related Gene inhibition + 0.8327 83.27%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5117 51.17%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7563 75.63%
Acute Oral Toxicity (c) I 0.4658 46.58%
Estrogen receptor binding + 0.7637 76.37%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding - 0.5181 51.81%
Glucocorticoid receptor binding + 0.7456 74.56%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.7816 78.16%
Honey bee toxicity - 0.5612 56.12%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9060 90.60%

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 96.78% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.42% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.27% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 91.70% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.89% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.46% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.24% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.88% 95.58%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.28% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.25% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.87% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.36% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.75% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.23% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.33% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 81.71% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.73% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.45% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.33% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.09% 94.75%

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.
Panax ginseng
Panax pseudoginseng

Cross-Links

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PubChem 131751046
LOTUS LTS0100730
wikiData Q105221441