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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] benzoate

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 5c831e3a-35bd-4754-96bf-578ba27b2b5a
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] benzoate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C)OC1
InChI InChI=1S/C40H58O12/c1-20-10-13-40(48-19-20)21(2)31-26(52-40)15-25-23-14-30(42)39(47)17-28(49-35(46)22-8-6-5-7-9-22)27(16-38(39,4)24(23)11-12-37(25,31)3)50-36-34(45)33(44)32(43)29(18-41)51-36/h5-9,20-21,23-34,36,41-45,47H,10-19H2,1-4H3
InChI Key OXOVSGJNEMPAFQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O12
Molecular Weight 730.90 g/mol
Exact Mass 730.39282728 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 5

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] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6588 65.88%
Caco-2 - 0.8846 88.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7234 72.34%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6745 67.45%
P-glycoprotein inhibitior + 0.7031 70.31%
P-glycoprotein substrate + 0.5068 50.68%
CYP3A4 substrate + 0.7497 74.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.8507 85.07%
CYP2C9 inhibition - 0.9158 91.58%
CYP2C19 inhibition - 0.8917 89.17%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition + 0.8124 81.24%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6239 62.39%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8319 83.19%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7660 76.60%
skin sensitisation - 0.9398 93.98%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7411 74.11%
Acute Oral Toxicity (c) I 0.6799 67.99%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding - 0.5204 52.04%
Glucocorticoid receptor binding + 0.6422 64.22%
Aromatase binding + 0.6291 62.91%
PPAR gamma + 0.7217 72.17%
Honey bee toxicity - 0.6131 61.31%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9174 91.74%

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 98.44% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.59% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.18% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.74% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.06% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.80% 100.00%
CHEMBL5028 O14672 ADAM10 89.67% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.64% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.11% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.42% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.83% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.69% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.12% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.12% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.57% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.90% 94.97%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.46% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.31% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.05% 99.23%

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 giganteum
Allium karataviense
Allium macleanii

Cross-Links

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PubChem 163092086
LOTUS LTS0222040
wikiData Q105202840