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(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-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 af00b9dd-daa1-4a85-86f8-9109cd6b204d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)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]([C@]2(C)CO)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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O
InChI InChI=1S/C42H68O13/c1-21-28(45)30(47)32(49)34(52-21)54-26-10-11-37(4)23(38(26,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)27(17-40(39,42)7)55-35-33(50)31(48)29(46)22(18-43)53-35/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
InChI Key STCPOQVJMHDAOS-FHKGESIFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-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 + 0.5804 58.04%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7179 71.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.6396 63.96%
P-glycoprotein inhibitior + 0.7576 75.76%
P-glycoprotein substrate - 0.5784 57.84%
CYP3A4 substrate + 0.7162 71.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9600 96.00%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8470 84.70%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8953 89.53%
CYP2C8 inhibition + 0.6538 65.38%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.7074 70.74%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7982 79.82%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6314 63.14%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.5775 57.75%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.6112 61.12%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding - 0.5298 52.98%
Glucocorticoid receptor binding + 0.6183 61.83%
Aromatase binding + 0.6218 62.18%
PPAR gamma + 0.7044 70.44%
Honey bee toxicity - 0.6908 69.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9421 94.21%

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 97.56% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.66% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.88% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.49% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.26% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.49% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.51% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.46% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.58% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.37% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.72% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.20% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.97% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.06% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.79% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.12% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.78% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.24% 91.07%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.23% 97.47%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.05% 97.86%

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.
Clinopodium micranthum

Cross-Links

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PubChem 163019227
LOTUS LTS0059354
wikiData Q105260159