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(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,5S)-2,5,6-trihydroxy-6-methylhept-3-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 462f87cd-ee75-4c56-af60-ac0cbdafc0e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,5S)-2,5,6-trihydroxy-6-methylhept-3-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62O11/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8,45)14-11-24(40)32(3,4)44)9-13-34(25,6)35(22,7)16-20(29(31)33)46-30-28(43)27(42)26(41)21(17-37)47-30/h11,14,18-30,37-45H,9-10,12-13,15-17H2,1-8H3/b14-11+/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
InChI Key CPOQFUOZMUPFIT-WDCWELFLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O11
Molecular Weight 670.90 g/mol
Exact Mass 670.42921279 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,5S)-2,5,6-trihydroxy-6-methylhept-3-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7368 73.68%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6945 69.45%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.8756 87.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior - 0.6918 69.18%
P-glycoprotein inhibitior + 0.6932 69.32%
P-glycoprotein substrate - 0.6442 64.42%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.8665 86.65%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8847 88.47%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.8526 85.26%
CYP2C8 inhibition + 0.6382 63.82%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7306 73.06%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.6144 61.44%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7603 76.03%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.9174 91.74%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8348 83.48%
Acute Oral Toxicity (c) I 0.5293 52.93%
Estrogen receptor binding + 0.6828 68.28%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5945 59.45%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.6907 69.07%
Honey bee toxicity - 0.5747 57.47%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9231 92.31%

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 97.62% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.75% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.37% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.50% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.02% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.96% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 86.60% 95.93%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.19% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.96% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.31% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.67% 94.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.24% 96.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.87% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 82.68% 99.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.31% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.33% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.24% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.60% 97.14%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.59% 96.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.55% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.10% 92.86%

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 notoginseng

Cross-Links

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PubChem 162915792
LOTUS LTS0073628
wikiData Q104967686