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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]-15,16,17,18-tetrol

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 33cfb3cc-27e9-40f2-979d-f451655bcc58
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]-15,16,17,18-tetrol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)O)OC7C(C(C(CO7)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)O)OC7C(C(C(CO7)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C32H52O11/c1-14-5-10-32(41-12-14)15(2)21-20(43-32)11-18-16-6-9-31(39)26(38)23(35)24(36)27(30(31,4)17(16)7-8-29(18,21)3)42-28-25(37)22(34)19(33)13-40-28/h14-28,33-39H,5-13H2,1-4H3
InChI Key UDOCDDNHTILSME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O11
Molecular Weight 612.70 g/mol
Exact Mass 612.35096247 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.28
H-Bond Acceptor 11
H-Bond Donor 7
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]-15,16,17,18-tetrol

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 - 0.8554 85.54%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 0.5935 59.35%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.8651 86.51%
P-glycoprotein inhibitior - 0.4313 43.13%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8229 82.29%
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 + 0.5946 59.46%
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 - 0.9222 92.22%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6413 64.13%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6825 68.25%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.5662 56.62%
Androgen receptor binding + 0.7234 72.34%
Thyroid receptor binding - 0.5790 57.90%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6598 65.98%
PPAR gamma + 0.5820 58.20%
Honey bee toxicity - 0.5948 59.48%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
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 96.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.97% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.93% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.77% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.93% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.99% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.47% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.93% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.83% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.28% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.01% 89.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.37% 95.58%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.23% 97.14%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.19% 97.86%
CHEMBL237 P41145 Kappa opioid receptor 82.07% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.97% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 81.58% 92.50%
CHEMBL1914 P06276 Butyrylcholinesterase 81.22% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.87% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 80.84% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.45% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.27% 97.28%
CHEMBL5028 O14672 ADAM10 80.09% 97.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.07% 91.03%

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.
Alpinia japonica
Reineckea carnea

Cross-Links

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PubChem 85098020
LOTUS LTS0258242
wikiData Q103818289