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(2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 3ab6d4d0-3c42-45d3-b547-f12a02735e04
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(3S,6R)-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H68O14/c1-35(2)24(53-33-29(49)26(46)21(45)17-51-33)9-11-41-18-40(41)13-12-37(5)32(20(44)15-38(37,6)23(40)14-19(43)31(35)41)39(7)10-8-25(36(3,4)55-39)54-34-30(50)28(48)27(47)22(16-42)52-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
InChI Key LJFAVXHGFRUMAZ-BQAOMNQWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O14
Molecular Weight 785.00 g/mol
Exact Mass 784.46090684 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.72
H-Bond Acceptor 14
H-Bond Donor 9
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)-2-[(3S,6R)-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6100 61.00%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6546 65.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6208 62.08%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate - 0.6129 61.29%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8035 80.35%
CYP2C19 inhibition - 0.8441 84.41%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8963 89.63%
CYP2C8 inhibition + 0.6231 62.31%
CYP inhibitory promiscuity - 0.9520 95.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6862 68.62%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.7288 72.88%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7127 71.27%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7675 76.75%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8068 80.68%
Acute Oral Toxicity (c) I 0.6007 60.07%
Estrogen receptor binding + 0.6823 68.23%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding - 0.5712 57.12%
Glucocorticoid receptor binding + 0.5581 55.81%
Aromatase binding + 0.6594 65.94%
PPAR gamma + 0.7120 71.20%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8394 83.94%

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 98.71% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.26% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.46% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.34% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.05% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.29% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.10% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.68% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 83.62% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.00% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.68% 89.62%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.49% 83.57%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.92% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.58% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.16% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.87% 97.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.27% 86.92%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.18% 92.86%

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.
Astragalus caprinus

Cross-Links

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PubChem 21592433
LOTUS LTS0234349
wikiData Q105152524