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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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-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 b4939b10-5fe9-4123-a6d5-f44de93fc06a
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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-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)COC)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)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)COC)O)O)O
InChI InChI=1S/C43H70O13/c1-38(2)15-17-43(37(51)56-36-34(50)31(47)29(45)24(20-44)53-36)18-16-41(6)22(23(43)19-38)9-10-27-40(5)13-12-28(39(3,4)26(40)11-14-42(27,41)7)55-35-33(49)32(48)30(46)25(54-35)21-52-8/h9,23-36,44-50H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,40-,41+,42+,43-/m0/s1
InChI Key XJCDCCQOVXGYEV-LYQJVNMSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O13
Molecular Weight 795.00 g/mol
Exact Mass 794.48164228 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

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)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-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 + 0.7718 77.18%
Caco-2 - 0.8765 87.65%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8396 83.96%
OATP2B1 inhibitior - 0.8740 87.40%
OATP1B1 inhibitior + 0.7381 73.81%
OATP1B3 inhibitior - 0.3798 37.98%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6106 61.06%
P-glycoprotein inhibitior + 0.7598 75.98%
P-glycoprotein substrate - 0.8647 86.47%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.9539 95.39%
CYP2C9 inhibition - 0.8742 87.42%
CYP2C19 inhibition - 0.8852 88.52%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8868 88.68%
CYP2C8 inhibition + 0.6482 64.82%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7010 70.10%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6487 64.87%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.9697 96.97%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.8351 83.51%
Acute Oral Toxicity (c) III 0.7076 70.76%
Estrogen receptor binding + 0.7202 72.02%
Androgen receptor binding + 0.7173 71.73%
Thyroid receptor binding - 0.5883 58.83%
Glucocorticoid receptor binding + 0.6914 69.14%
Aromatase binding + 0.6246 62.46%
PPAR gamma + 0.7307 73.07%
Honey bee toxicity - 0.7273 72.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.8991 89.91%

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 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.88% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.53% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 88.17% 92.50%
CHEMBL2581 P07339 Cathepsin D 87.35% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.14% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.29% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.24% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.06% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.86% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.88% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.33% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.15% 95.50%

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.
Swartzia langsdorffii

Cross-Links

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PubChem 162820283
LOTUS LTS0018066
wikiData Q105328853