2-[2-(3,3'-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

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Internal ID 009f5564-1c1b-4a28-b242-af309b82cdcd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1)O
InChI InChI=1S/C39H64O15/c1-16-11-24(42)39(49-15-16)17(2)25-33(54-39)29(45)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-36-34(31(47)28(44)23(14-41)52-36)53-35-32(48)30(46)27(43)22(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3
InChI Key OWJBOTNJAKRILN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O15
Molecular Weight 772.90 g/mol
Exact Mass 772.42452133 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(3,3'-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 - 0.5246 52.46%
Caco-2 - 0.8846 88.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8716 87.16%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7190 71.90%
P-glycoprotein inhibitior + 0.6992 69.92%
P-glycoprotein substrate - 0.5672 56.72%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.5781 57.81%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7258 72.58%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7707 77.07%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.7564 75.64%
Androgen receptor binding + 0.7185 71.85%
Thyroid receptor binding - 0.6008 60.08%
Glucocorticoid receptor binding - 0.5272 52.72%
Aromatase binding + 0.6410 64.10%
PPAR gamma + 0.6632 66.32%
Honey bee toxicity - 0.5765 57.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7523 75.23%

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 97.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.80% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 93.91% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.75% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.09% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.99% 100.00%
CHEMBL233 P35372 Mu opioid receptor 91.98% 97.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.55% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.69% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 88.59% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.73% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 85.72% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.68% 91.24%
CHEMBL1871 P10275 Androgen Receptor 85.41% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.61% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.39% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.90% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.60% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.44% 97.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.41% 97.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.28% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.17% 89.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.14% 97.86%
CHEMBL2996 Q05655 Protein kinase C delta 81.33% 97.79%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.22% 92.32%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.77% 96.77%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.60% 95.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.55% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.19% 94.75%

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.
Anemarrhena asphodeloides

Cross-Links

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PubChem 74029834
LOTUS LTS0009564
wikiData Q105202038