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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10S,14aR,14bS)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 8a8d7792-0f2b-47de-8dbd-7ea04d0c62e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10S,14aR,14bS)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O19/c1-21-31(55)38(66-40-36(60)34(58)32(56)24(17-49)63-40)39(67-41-37(61)35(59)33(57)25(18-50)64-41)42(62-21)65-30-11-12-44(4)26(45(30,5)19-51)10-13-46(6)27(44)9-8-22-23-14-43(2,3)28(53)16-48(23,20-52)29(54)15-47(22,46)7/h8-9,21,24-42,49-61H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
InChI Key ODUPNMVEGBYNTO-GUHAPZNJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.52
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10S,14aR,14bS)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 + 0.7084 70.84%
Caco-2 - 0.8895 88.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6287 62.87%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.5168 51.68%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.7108 71.08%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7047 70.47%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.5158 51.58%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding - 0.5256 52.56%
Glucocorticoid receptor binding + 0.6439 64.39%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.7588 75.88%
Honey bee toxicity - 0.6876 68.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9174 91.74%

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 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.90% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.73% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.82% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.62% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.00% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.81% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.88% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.81% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 83.45% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.73% 91.07%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.54% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.76% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.42% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.16% 99.17%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.06% 92.78%

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.
Clinopodium chinense

Cross-Links

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PubChem 101685148
LOTUS LTS0114622
wikiData Q105190050