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2-(16-Hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxyoxane-3,4,5-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 a374a783-aa3d-429b-ba01-b72cbf098e4d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(CO7)O)O)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(CO7)O)O)O)C)C)OC1
InChI InChI=1S/C32H52O8/c1-16-5-10-32(38-14-16)17(2)26-25(40-32)13-21-19-12-24(39-29-28(36)27(35)23(34)15-37-29)22-11-18(33)6-8-30(22,3)20(19)7-9-31(21,26)4/h16-29,33-36H,5-15H2,1-4H3
InChI Key LIGQJHJGPOMQOW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O8
Molecular Weight 564.70 g/mol
Exact Mass 564.36621861 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(16-Hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxyoxane-3,4,5-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 - 0.8180 81.80%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6302 63.02%
OATP2B1 inhibitior - 0.5807 58.07%
OATP1B1 inhibitior + 0.9113 91.13%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.9060 90.60%
P-glycoprotein inhibitior - 0.4482 44.82%
P-glycoprotein substrate - 0.5863 58.63%
CYP3A4 substrate + 0.7482 74.82%
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 + 0.6421 64.21%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.6668 66.68%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4341 43.41%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8732 87.32%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6587 65.87%
Acute Oral Toxicity (c) I 0.7341 73.41%
Estrogen receptor binding + 0.5711 57.11%
Androgen receptor binding + 0.6125 61.25%
Thyroid receptor binding - 0.5519 55.19%
Glucocorticoid receptor binding + 0.5667 56.67%
Aromatase binding + 0.6953 69.53%
PPAR gamma + 0.5585 55.85%
Honey bee toxicity - 0.5703 57.03%
Biodegradation - 0.8250 82.50%
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
CHEMBL204 P00734 Thrombin 96.63% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.56% 96.61%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.27% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.00% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.69% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.34% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.38% 92.88%
CHEMBL233 P35372 Mu opioid receptor 85.92% 97.93%
CHEMBL259 P32245 Melanocortin receptor 4 85.86% 95.38%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.05% 97.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.69% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.47% 89.05%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.43% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 84.15% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.15% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.90% 97.25%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.62% 92.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.37% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.28% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.83% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.45% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.14% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.90% 98.99%
CHEMBL237 P41145 Kappa opioid receptor 81.84% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.65% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.34% 95.58%
CHEMBL1871 P10275 Androgen Receptor 80.32% 96.43%

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.
Solanum asperolanatum
Solanum chrysotrichum

Cross-Links

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PubChem 85343525
LOTUS LTS0220143
wikiData Q105152172