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6-[[2,23-Dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(2-methylbutanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 0e5836e7-df0e-40d7-bab6-02152663a4a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(2-methylbutanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CCC(C)C(=O)OC1CC(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)OC3O)C)O)(C)C
SMILES (Isomeric) CCC(C)C(=O)OC1CC(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)OC3O)C)O)(C)C
InChI InChI=1S/C64H104O30/c1-11-24(2)51(81)87-34-20-58(4,5)18-31-63-17-13-30-60(8)15-14-33(59(6,7)29(60)12-16-61(30,9)62(63,10)19-32(68)64(31,34)57(82)94-63)88-56-49(93-53-43(77)39(73)37(71)27(21-65)85-53)45(44(78)46(90-56)50(79)80)89-55-48(41(75)38(72)28(22-66)86-55)92-54-47(40(74)35(69)25(3)84-54)91-52-42(76)36(70)26(67)23-83-52/h24-49,52-57,65-78,82H,11-23H2,1-10H3,(H,79,80)
InChI Key YRKNOKUAWZXQAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H104O30
Molecular Weight 1353.50 g/mol
Exact Mass 1352.66124190 g/mol
Topological Polar Surface Area (TPSA) 469.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -2.88
H-Bond Acceptor 29
H-Bond Donor 16
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[2,23-Dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(2-methylbutanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 + 0.7398 73.98%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7239 72.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7761 77.61%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9232 92.32%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.6397 63.97%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8745 87.45%
CYP3A4 inhibition - 0.7211 72.11%
CYP2C9 inhibition - 0.8067 80.67%
CYP2C19 inhibition - 0.8410 84.10%
CYP2D6 inhibition - 0.9511 95.11%
CYP1A2 inhibition - 0.9131 91.31%
CYP2C8 inhibition + 0.7817 78.17%
CYP inhibitory promiscuity - 0.9612 96.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.6548 65.48%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7791 77.91%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8459 84.59%
skin sensitisation - 0.9278 92.78%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9733 97.33%
Acute Oral Toxicity (c) I 0.4006 40.06%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7577 75.77%
Thyroid receptor binding + 0.6278 62.78%
Glucocorticoid receptor binding + 0.7965 79.65%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.8185 81.85%
Honey bee toxicity - 0.6118 61.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9402 94.02%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.43% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.36% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 94.10% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.85% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.49% 97.36%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 92.35% 95.36%
CHEMBL237 P41145 Kappa opioid receptor 92.18% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.96% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.09% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.86% 98.75%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.71% 97.31%
CHEMBL5255 O00206 Toll-like receptor 4 87.37% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.09% 94.45%
CHEMBL202 P00374 Dihydrofolate reductase 86.87% 89.92%
CHEMBL4302 P08183 P-glycoprotein 1 86.58% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.53% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.03% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.75% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.52% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.82% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.52% 96.21%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.41% 82.50%
CHEMBL1937 Q92769 Histone deacetylase 2 84.13% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.77% 91.07%
CHEMBL233 P35372 Mu opioid receptor 83.76% 97.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.60% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.22% 99.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.86% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.83% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.56% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.21% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.09% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.63% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.54% 92.62%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.49% 97.29%
CHEMBL5028 O14672 ADAM10 81.44% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.42% 96.77%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.36% 90.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.05% 94.33%

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.
Maesa japonica

Cross-Links

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PubChem 85212693
LOTUS LTS0189419
wikiData Q105338855