pseudo-ginsenoside F11

Details

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Internal ID 0c1cde04-d81f-483c-ba10-c46591792cb0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S)-2-[(2R)-2-[[(8R,10R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C([C@@H](O1)OC2[C@@H](OC(C(C2O)O)CO)OC3C[C@@]4(C(CC(C5[C@]4(CC[C@@H]5[C@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)C)O)O)O
InChI InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19?,20-,21?,22?,23?,24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35-,36+,39+,40+,41+,42-/m0/s1
InChI Key JBGYSAVRIDZNKA-VUIFLECGSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O14
Molecular Weight 801.00 g/mol
Exact Mass 800.49220697 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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MLS002473294
HMS2205M07
SMR001397381

2D Structure

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2D Structure of pseudo-ginsenoside F11

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7200 72.00%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7535 75.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8556 85.56%
P-glycoprotein inhibitior + 0.7611 76.11%
P-glycoprotein substrate - 0.5142 51.42%
CYP3A4 substrate + 0.7476 74.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.8653 86.53%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.9152 91.52%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9167 91.67%
CYP2C8 inhibition + 0.7019 70.19%
CYP inhibitory promiscuity - 0.9266 92.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6785 67.85%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7731 77.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9258 92.58%
Acute Oral Toxicity (c) I 0.6880 68.80%
Estrogen receptor binding + 0.6021 60.21%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding - 0.5907 59.07%
Glucocorticoid receptor binding + 0.6422 64.22%
Aromatase binding + 0.6767 67.67%
PPAR gamma + 0.7067 70.67%
Honey bee toxicity - 0.5875 58.75%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8744 87.44%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.56% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.32% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.63% 96.21%
CHEMBL1914 P06276 Butyrylcholinesterase 94.56% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.44% 97.31%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.70% 95.58%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.27% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.17% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.09% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.56% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.15% 89.05%
CHEMBL259 P32245 Melanocortin receptor 4 90.08% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.96% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.64% 96.77%
CHEMBL4302 P08183 P-glycoprotein 1 89.44% 92.98%
CHEMBL2996 Q05655 Protein kinase C delta 89.21% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.54% 100.00%
CHEMBL1871 P10275 Androgen Receptor 88.48% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.47% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.44% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.26% 92.94%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.08% 97.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.73% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.62% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 84.74% 99.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.21% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.82% 96.90%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.35% 95.42%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.90% 96.67%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.53% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL3589 P55263 Adenosine kinase 81.13% 98.05%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.65% 92.86%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.58% 97.53%

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 notoginseng
Panax quinquefolius

Cross-Links

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PubChem 44144289
NPASS NPC7116