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5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid

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 b685bd62-6ee5-47a7-833b-7b18552ca5a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C
InChI InChI=1S/C47H76O17/c1-42(2)17-22-21-9-10-26-45(6)13-12-28(43(3,4)25(45)11-14-47(26,8)46(21,7)16-15-44(22,5)27(50)18-42)61-41-37(33(55)32(54)35(62-41)38(57)58)64-40-36(31(53)30(52)24(19-48)60-40)63-39-34(56)29(51)23(49)20-59-39/h9,22-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)
InChI Key FIFSQWVJNDAAIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.9186 91.86%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7409 74.09%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7636 76.36%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate - 0.7506 75.06%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7187 71.87%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7141 71.41%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9334 93.34%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8049 80.49%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding - 0.6104 61.04%
Glucocorticoid receptor binding + 0.6774 67.74%
Aromatase binding + 0.6508 65.08%
PPAR gamma + 0.7833 78.33%
Honey bee toxicity - 0.7157 71.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9411 94.11%

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 96.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.23% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.74% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.74% 93.00%
CHEMBL2581 P07339 Cathepsin D 90.18% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.37% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.61% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.05% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.68% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 84.44% 92.50%
CHEMBL5028 O14672 ADAM10 83.68% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.41% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.87% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.46% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.11% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.99% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.92% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.41% 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.
Abrus precatorius
Crotalaria albida

Cross-Links

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PubChem 78101175
LOTUS LTS0028091
wikiData Q104995688