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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 262587f0-6849-49bc-a829-7c3e5d5a531d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
InChI InChI=1S/C48H78O17/c1-22-30(52)37(64-39-35(57)33(55)31(53)23(19-49)61-39)38(65-40-36(58)34(56)32(54)24(20-50)62-40)41(60-22)63-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-59-48)28(51)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,44+,45-,46+,47-,48+/m1/s1
InChI Key UKBCURZIYXTEHQ-CWJDCZCHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 17
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 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-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 + 0.6441 64.41%
Caco-2 - 0.8822 88.22%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6663 66.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8030 80.30%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6072 60.72%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate - 0.5620 56.20%
CYP3A4 substrate + 0.7236 72.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9390 93.90%
CYP2C9 inhibition - 0.8634 86.34%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition + 0.6705 67.05%
CYP inhibitory promiscuity - 0.9473 94.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6612 66.12%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7305 73.05%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6564 65.64%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8579 85.79%
Acute Oral Toxicity (c) I 0.7129 71.29%
Estrogen receptor binding + 0.7698 76.98%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding - 0.5403 54.03%
Glucocorticoid receptor binding + 0.6469 64.69%
Aromatase binding + 0.6596 65.96%
PPAR gamma + 0.7620 76.20%
Honey bee toxicity - 0.6260 62.60%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9152 91.52%

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 97.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.96% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.73% 97.36%
CHEMBL2581 P07339 Cathepsin D 89.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.49% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.28% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.78% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.57% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.88% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.04% 92.94%
CHEMBL1914 P06276 Butyrylcholinesterase 83.53% 95.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.70% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.23% 89.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.97% 97.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.27% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.24% 97.53%

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.
Clinopodium chinense
Clinopodium vulgare

Cross-Links

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PubChem 101672530
LOTUS LTS0037843
wikiData Q105274429