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[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 bb2138f5-4a8d-4663-905b-d2dd862a3e7d
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-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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/C54H88O23/c1-22-11-16-54(48(68)77-46-41(67)37(63)34(60)27(74-46)21-70-44-39(65)36(62)32(58)25(19-55)72-44)18-17-51(6)24(43(54)53(22,8)69)9-10-29-50(5)14-13-30(49(3,4)28(50)12-15-52(29,51)7)75-47-42(38(64)33(59)26(20-56)73-47)76-45-40(66)35(61)31(57)23(2)71-45/h9,22-23,25-47,55-67,69H,10-21H2,1-8H3/t22-,23+,25+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41+,42-,43-,44+,45+,46-,47+,50+,51-,52-,53-,54+/m1/s1
InChI Key MPIKTTKQTGJCJT-TVTMCUJJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.04
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 11

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-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 - 0.8880 88.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8060 80.60%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7238 72.38%
P-glycoprotein inhibitior + 0.7474 74.74%
P-glycoprotein substrate - 0.6137 61.37%
CYP3A4 substrate + 0.7317 73.17%
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 + 0.6979 69.79%
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 - 0.9012 90.12%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8970 89.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7223 72.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8322 83.22%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.9186 91.86%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.7451 74.51%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.6591 65.91%
PPAR gamma + 0.8237 82.37%
Honey bee toxicity - 0.6694 66.94%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5405 54.05%
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 97.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.85% 97.36%
CHEMBL2581 P07339 Cathepsin D 94.36% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.14% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 89.35% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.10% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.05% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.57% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.63% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.55% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.23% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.29% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.84% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.43% 86.92%

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 162896244
LOTUS LTS0227229
wikiData Q105169538