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[18,19-Dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-hydroxybutanoate

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 b808ad0d-9d9a-479b-a520-eeb64ace6e71
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [18,19-dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-hydroxybutanoate
SMILES (Canonical) CCC(C(=O)OC1CC2(C(CC3C(C2(CC1OC4C(C(C(C(O4)CO)O)O)O)C)CCC5(C3CC6C5C(C7(O6)CCC(CO7)C)C)C)O)O)O
SMILES (Isomeric) CCC(C(=O)OC1CC2(C(CC3C(C2(CC1OC4C(C(C(C(O4)CO)O)O)O)C)CCC5(C3CC6C5C(C7(O6)CCC(CO7)C)C)C)O)O)O
InChI InChI=1S/C37H60O13/c1-6-22(39)32(44)47-25-14-36(45)27(40)11-19-20(35(36,5)13-24(25)48-33-31(43)30(42)29(41)26(15-38)49-33)8-9-34(4)21(19)12-23-28(34)18(3)37(50-23)10-7-17(2)16-46-37/h17-31,33,38-43,45H,6-16H2,1-5H3
InChI Key SQOIMYLIMNRUHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O13
Molecular Weight 712.90 g/mol
Exact Mass 712.40339196 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [18,19-Dihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7212 72.12%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6765 67.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8623 86.23%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.5914 59.14%
P-glycoprotein inhibitior + 0.7128 71.28%
P-glycoprotein substrate - 0.5124 51.24%
CYP3A4 substrate + 0.7542 75.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.8442 84.42%
CYP2C9 inhibition - 0.9049 90.49%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9185 91.85%
CYP2C8 inhibition + 0.7487 74.87%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6398 63.98%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.6019 60.19%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6521 65.21%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7854 78.54%
skin sensitisation - 0.9390 93.90%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7918 79.18%
Acute Oral Toxicity (c) I 0.5298 52.98%
Estrogen receptor binding + 0.7025 70.25%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding - 0.6788 67.88%
Glucocorticoid receptor binding + 0.5954 59.54%
Aromatase binding + 0.6487 64.87%
PPAR gamma + 0.6475 64.75%
Honey bee toxicity - 0.5590 55.90%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8730 87.30%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.34% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.06% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.76% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.40% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.44% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.19% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 93.85% 92.50%
CHEMBL204 P00734 Thrombin 93.66% 96.01%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.59% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.44% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.90% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.82% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.58% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.57% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.56% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.51% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.11% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.89% 86.92%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.97% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.87% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.77% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.72% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.69% 82.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.47% 97.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.10% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.05% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.19% 94.00%
CHEMBL237 P41145 Kappa opioid receptor 83.73% 98.10%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.52% 97.31%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.96% 96.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.53% 92.62%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.42% 87.38%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.24% 92.32%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.18% 99.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.12% 92.78%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.94% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.59% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.28% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.21% 100.00%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.98% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.92% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.66% 96.47%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.50% 96.37%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.49% 97.28%

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.
Allium karataviense

Cross-Links

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PubChem 85262633
LOTUS LTS0138506
wikiData Q105258283