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14-[5-Hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-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 43e7e000-955e-4ddb-94c7-03e4db56fc11
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)O)O)CO)C)O)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)O)O)CO)C)O)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O
InChI InChI=1S/C44H68O20/c1-16-14-58-44(38(56)29(16)49)23(12-45)28-25(64-44)11-22-20-6-5-18-9-19(47)10-27(43(18,4)21(20)7-8-42(22,28)3)61-41-37(63-40-35(55)33(53)30(50)17(2)59-40)36(32(52)26(13-46)60-41)62-39-34(54)31(51)24(48)15-57-39/h5,17,19-41,45-56H,1,6-15H2,2-4H3
InChI Key OPNGLCCEIUOGGX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O20
Molecular Weight 917.00 g/mol
Exact Mass 916.43039455 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -3.34
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[5-Hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7345 73.45%
Caco-2 - 0.8869 88.69%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6554 65.54%
P-glycoprotein inhibitior + 0.7149 71.49%
P-glycoprotein substrate + 0.7013 70.13%
CYP3A4 substrate + 0.7584 75.84%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.8012 80.12%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9125 91.25%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7491 74.91%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6945 69.45%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8051 80.51%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding - 0.5865 58.65%
Glucocorticoid receptor binding - 0.4758 47.58%
Aromatase binding + 0.6571 65.71%
PPAR gamma + 0.7271 72.71%
Honey bee toxicity - 0.5643 56.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9570 95.70%

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
CHEMBL226 P30542 Adenosine A1 receptor 97.74% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.47% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.09% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.96% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.72% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.89% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.43% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.00% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.81% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.87% 94.45%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.04% 98.46%
CHEMBL5255 O00206 Toll-like receptor 4 83.54% 92.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.39% 97.53%
CHEMBL1871 P10275 Androgen Receptor 81.75% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.24% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.22% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 81.10% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 80.95% 94.73%
CHEMBL2581 P07339 Cathepsin D 80.43% 98.95%

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.
Clintonia udensis

Cross-Links

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PubChem 162931368
LOTUS LTS0172475
wikiData Q105196450