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16-[5-Hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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 5d3928fd-412d-4ccf-b132-04cdc1b9e395
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3
InChI Key CIJLYOWWFYEYAN-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O18
Molecular Weight 885.00 g/mol
Exact Mass 884.44056532 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -1.00
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[5-Hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7538 75.38%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5467 54.67%
P-glycoprotein inhibitior + 0.7272 72.72%
P-glycoprotein substrate + 0.6105 61.05%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8938 89.38%
CYP2C9 inhibition - 0.9052 90.52%
CYP2C19 inhibition - 0.9058 90.58%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.6543 65.43%
CYP inhibitory promiscuity - 0.9448 94.48%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9129 91.29%
Skin irritation + 0.5635 56.35%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.7032 70.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7241 72.41%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8139 81.39%
Acute Oral Toxicity (c) I 0.6606 66.06%
Estrogen receptor binding + 0.8118 81.18%
Androgen receptor binding + 0.7290 72.90%
Thyroid receptor binding - 0.6161 61.61%
Glucocorticoid receptor binding - 0.4663 46.63%
Aromatase binding + 0.6736 67.36%
PPAR gamma + 0.7020 70.20%
Honey bee toxicity - 0.5911 59.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9662 96.62%

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 98.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.24% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.51% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.06% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.10% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.10% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.65% 91.24%
CHEMBL237 P41145 Kappa opioid receptor 90.41% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.75% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.24% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 83.20% 92.50%
CHEMBL233 P35372 Mu opioid receptor 82.73% 97.93%
CHEMBL2581 P07339 Cathepsin D 82.50% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.45% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.17% 97.50%
CHEMBL4581 P52732 Kinesin-like protein 1 81.38% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.05% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.93% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.61% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.43% 93.04%

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.
Yucca schidigera

Cross-Links

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PubChem 85212236
LOTUS LTS0067039
wikiData Q104959865