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5',7,9,13-Tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,17-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 26c27db5-0a65-48ac-876a-a571420ca918
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,17-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(C(C(C6O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(C(C(C6O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)OC1
InChI InChI=1S/C32H52O10/c1-14-7-10-32(40-12-14)15(2)22-21(42-32)11-19-16-5-6-18-23(34)25(36)26(37)28(31(18,4)17(16)8-9-30(19,22)3)41-29-27(38)24(35)20(33)13-39-29/h14-29,33-38H,5-13H2,1-4H3
InChI Key YWDIOMKBHYEJEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O10
Molecular Weight 596.70 g/mol
Exact Mass 596.35604785 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5',7,9,13-Tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,17-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5882 58.82%
Caco-2 - 0.8495 84.95%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 0.5878 58.78%
OATP1B1 inhibitior + 0.9223 92.23%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.8768 87.68%
P-glycoprotein inhibitior - 0.4704 47.04%
P-glycoprotein substrate - 0.5786 57.86%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9657 96.57%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.8983 89.83%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.9096 90.96%
CYP2C8 inhibition + 0.6298 62.98%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4398 43.98%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7197 71.97%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.5423 54.23%
Androgen receptor binding + 0.6861 68.61%
Thyroid receptor binding - 0.5697 56.97%
Glucocorticoid receptor binding - 0.4797 47.97%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.5737 57.37%
Honey bee toxicity - 0.5000 50.00%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8357 83.57%

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 96.87% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.96% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.17% 91.11%
CHEMBL204 P00734 Thrombin 91.84% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.52% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.11% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.66% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 86.95% 90.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.70% 97.53%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.63% 97.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.59% 89.05%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.71% 98.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.38% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 85.33% 98.10%
CHEMBL233 P35372 Mu opioid receptor 85.25% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.50% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.21% 97.31%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.57% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.88% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.65% 95.58%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.30% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.90% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.90% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 81.81% 92.50%
CHEMBL206 P03372 Estrogen receptor alpha 81.02% 97.64%
CHEMBL259 P32245 Melanocortin receptor 4 80.25% 95.38%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.02% 94.50%

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.
Dioscorea tenuipes

Cross-Links

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PubChem 162932089
LOTUS LTS0272965
wikiData Q105366459