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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 06c6ff21-4594-45c1-a748-68548548eb60
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H74O20/c1-20-26(50)27(51)32(56)39(63-20)67-36-31(55)29(53)34(38(59)60)66-41(36)68-35-30(54)28(52)33(37(57)58)65-40(35)64-25-11-12-45(4)23(46(25,5)19-49)10-13-48(7)24(45)9-8-21-22-18-44(3,42(61)62)15-14-43(22,2)16-17-47(21,48)6/h8,20,22-36,39-41,49-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)(H,61,62)/t20-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,43+,44-,45-,46+,47+,48+/m0/s1
InChI Key FLSFGGIBRVYEFP-GRIKSTIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74O20
Molecular Weight 971.10 g/mol
Exact Mass 970.47734475 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 + 0.7397 73.97%
Caco-2 - 0.8919 89.19%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8725 87.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior - 0.3693 36.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5952 59.52%
BSEP inhibitior + 0.8323 83.23%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate - 0.6312 63.12%
CYP3A4 substrate + 0.7163 71.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8656 86.56%
CYP2C9 inhibition - 0.9129 91.29%
CYP2C19 inhibition - 0.9377 93.77%
CYP2D6 inhibition - 0.9560 95.60%
CYP1A2 inhibition - 0.8521 85.21%
CYP2C8 inhibition + 0.7454 74.54%
CYP inhibitory promiscuity - 0.9470 94.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6339 63.39%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.5141 51.41%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7225 72.25%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9282 92.82%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.4638 46.38%
Acute Oral Toxicity (c) III 0.6826 68.26%
Estrogen receptor binding + 0.7951 79.51%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding - 0.6058 60.58%
Glucocorticoid receptor binding + 0.7244 72.44%
Aromatase binding + 0.6295 62.95%
PPAR gamma + 0.8054 80.54%
Honey bee toxicity - 0.7269 72.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9700 97.00%

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
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.89% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.93% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.78% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.77% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.42% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.32% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.75% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.54% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.95% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.57% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.36% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.18% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.11% 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.
Albizia myriophylla

Cross-Links

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PubChem 21604217
LOTUS LTS0094609
wikiData Q104997447