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(2S,3R,4R,6R)-6-[(2S,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,10S,11S,14R,15R,19R,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-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 9abf1ff9-331c-47a3-a083-7d22963ae70a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4R,6R)-6-[(2S,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,10S,11S,14R,15R,19R,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H72O20/c1-20-28(51)30(53)33(56)39(62-20)68-48(17-23(50)29(52)35(66-48)38(59)60)67-36-32(55)31(54)34(37(57)58)65-40(36)63-26-11-12-44(4)24(45(26,5)19-49)10-13-47(7)25(44)9-8-21-22-16-42(2)18-27(64-41(42)61)43(22,3)14-15-46(21,47)6/h8,20,22-36,39-40,49-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)/t20-,22-,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,39-,40+,42-,43-,44+,45-,46-,47-,48+/m1/s1
InChI Key LETKHXJYAHBXPX-BTXNSZRYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72O20
Molecular Weight 969.10 g/mol
Exact Mass 968.46169468 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,6R)-6-[(2S,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,10S,11S,14R,15R,19R,21R)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4-dihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-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 + 0.9016 90.16%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8269 82.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.8896 88.96%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate + 0.6015 60.15%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8795 87.95%
CYP3A4 inhibition - 0.7322 73.22%
CYP2C9 inhibition - 0.7993 79.93%
CYP2C19 inhibition - 0.8867 88.67%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.8473 84.73%
CYP2C8 inhibition + 0.7804 78.04%
CYP inhibitory promiscuity - 0.9202 92.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5155 51.55%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9037 90.37%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7102 71.02%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9066 90.66%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6791 67.91%
Acute Oral Toxicity (c) III 0.5199 51.99%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding - 0.5628 56.28%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding + 0.6353 63.53%
PPAR gamma + 0.7960 79.60%
Honey bee toxicity - 0.7135 71.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9772 97.72%

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 94.05% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.30% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.00% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.02% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.40% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.93% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.62% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.13% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 86.26% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.10% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.43% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.41% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.10% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.76% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 82.41% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.76% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 80.12% 94.73%

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 lebbeck
Albizia myriophylla

Cross-Links

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PubChem 637027
LOTUS LTS0266362
wikiData Q105150782