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[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 8b7de992-0089-43cd-800a-c8858bd6561e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O18/c1-21-11-16-48(42(59)66-40-36(58)33(55)30(52)24(19-49)62-40)18-17-45(6)23(38(48)47(21,8)60)9-10-27-44(5)14-13-28(43(3,4)26(44)12-15-46(27,45)7)64-41-37(34(56)31(53)25(20-50)63-41)65-39-35(57)32(54)29(51)22(2)61-39/h9,21-22,24-41,49-58,60H,10-20H2,1-8H3/t21-,22+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+,40-,41+,44+,45-,46-,47-,48+/m1/s1
InChI Key SZAPVPKFXRVBBY-WZKZXNTFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7667 76.67%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.5971 59.71%
P-glycoprotein inhibitior + 0.7518 75.18%
P-glycoprotein substrate - 0.7112 71.12%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6495 64.95%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8770 87.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7021 70.21%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8697 86.97%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9331 93.31%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding - 0.5603 56.03%
Glucocorticoid receptor binding + 0.7144 71.44%
Aromatase binding + 0.6210 62.10%
PPAR gamma + 0.7913 79.13%
Honey bee toxicity - 0.6821 68.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5505 55.05%
Fish aquatic toxicity + 0.9603 96.03%

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 97.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.74% 97.36%
CHEMBL2581 P07339 Cathepsin D 94.46% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.18% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.41% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.59% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 87.23% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.79% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.77% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.66% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.48% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.23% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%

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.
Cordia rufescens

Cross-Links

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PubChem 162851562
LOTUS LTS0172940
wikiData Q105263928