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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 eeb75020-1c21-4672-9440-bdcb19765f28
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] (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C2C3=CCC4C(C3(CCC2(CCC1(C)O)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)(CCC6C4(CC(C(C6(C)CO)OC7C(C(C(CO7)O)O)O)O)C)C
SMILES (Isomeric) C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@]1(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)(CC[C@@H]6[C@@]4(C[C@H]([C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C
InChI InChI=1S/C41H66O15/c1-19-26-20-7-8-25-36(2)15-21(44)32(55-33-30(49)27(46)22(45)17-53-33)37(3,18-43)24(36)9-10-39(25,5)38(20,4)11-13-41(26,14-12-40(19,6)52)35(51)56-34-31(50)29(48)28(47)23(16-42)54-34/h7,19,21-34,42-50,52H,8-18H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,36+,37+,38-,39-,40+,41-/m1/s1
InChI Key JEYIPPZLJALKFS-ZHCHAYSXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O15
Molecular Weight 799.00 g/mol
Exact Mass 798.44017139 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.13
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 6

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] (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 + 0.7336 73.36%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.5745 57.45%
P-glycoprotein inhibitior + 0.7386 73.86%
P-glycoprotein substrate - 0.5153 51.53%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.6993 69.93%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.4620 46.20%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7084 70.84%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding - 0.5830 58.30%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.6171 61.71%
PPAR gamma + 0.7287 72.87%
Honey bee toxicity - 0.7266 72.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.9206 92.06%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.96% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.10% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.24% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.78% 91.24%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.47% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.24% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.02% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.92% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.74% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.61% 93.00%
CHEMBL2581 P07339 Cathepsin D 84.28% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.18% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.04% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.60% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.10% 96.90%

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.
There are no matching plants.

Cross-Links

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PubChem 21600074
LOTUS LTS0173153
wikiData Q105126510