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(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-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 1c94490e-1620-4359-9e3e-d16ba58b69d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H96O28/c1-52(2)14-29-57-13-9-28-54(5)11-10-32(53(3,4)27(54)8-12-55(28,6)56(57,7)16-31(64)58(29,30(63)15-52)51(75)86-57)82-49-44(85-48-41(73)38(70)35(67)24(18-60)79-48)36(68)26(21-77-49)81-50-45(84-46-39(71)33(65)22(62)20-76-46)42(74)43(25(19-61)80-50)83-47-40(72)37(69)34(66)23(17-59)78-47/h22-51,59-75H,8-21H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,54+,55-,56+,57+,58+/m1/s1
InChI Key FMMDDUYVUOLXSB-WSVPVWPOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H96O28
Molecular Weight 1241.40 g/mol
Exact Mass 1240.60881240 g/mol
Topological Polar Surface Area (TPSA) 445.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -4.96
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,22,23-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5489 54.89%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6239 62.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8152 81.52%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8034 80.34%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate - 0.5322 53.22%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8256 82.56%
CYP3A4 inhibition - 0.9474 94.74%
CYP2C9 inhibition - 0.8579 85.79%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.7125 71.25%
CYP inhibitory promiscuity - 0.9632 96.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.7052 70.52%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7926 79.26%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8709 87.09%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8496 84.96%
Acute Oral Toxicity (c) I 0.7071 70.71%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.7513 75.13%
Thyroid receptor binding + 0.5386 53.86%
Glucocorticoid receptor binding + 0.6885 68.85%
Aromatase binding + 0.6291 62.91%
PPAR gamma + 0.7800 78.00%
Honey bee toxicity - 0.5889 58.89%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8283 82.83%

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 95.62% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.10% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.11% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.63% 90.17%
CHEMBL1871 P10275 Androgen Receptor 91.51% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.79% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.36% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.91% 91.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.72% 97.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.57% 95.36%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.21% 97.36%
CHEMBL259 P32245 Melanocortin receptor 4 87.01% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.79% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.74% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.19% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.08% 95.50%
CHEMBL3589 P55263 Adenosine kinase 85.05% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.96% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.57% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.79% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.59% 100.00%
CHEMBL233 P35372 Mu opioid receptor 83.30% 97.93%
CHEMBL4302 P08183 P-glycoprotein 1 83.09% 92.98%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.73% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.06% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.86% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.86% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.85% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.64% 91.07%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.94% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.41% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.34% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 80.29% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162866987
LOTUS LTS0013992
wikiData Q104997906