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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,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 7956e15b-cd06-4acc-a554-41b51daf4ead
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
InChI Key NAIMCEFAGOEXSH-AXSWPVCSSA-N
Popularity 0 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 1.90
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,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 - 0.8872 88.72%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 0.8794 87.94%
OATP1B1 inhibitior + 0.7485 74.85%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.6955 69.55%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate - 0.9016 90.16%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6200 62.00%
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 - 0.9053 90.53%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9822 98.22%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8848 88.48%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding - 0.5590 55.90%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.6843 68.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5605 56.05%
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 97.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.58% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.58% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.71% 95.17%
CHEMBL2581 P07339 Cathepsin D 86.32% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.56% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.86% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.83% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.15% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.73% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.23% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.19% 99.17%

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.
Abuta grandifolia
Cornulaca monacantha

Cross-Links

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PubChem 44220806
LOTUS LTS0033626
wikiData Q105176258