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2-[[6-(14,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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 04a35f5c-6fae-4561-ac02-f5341094d269
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[6-(14,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1COC2(CC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(C5C(O2)CC6C5(CCC7C6CCC8C7(C(CC(C8)O)O)C)C)C
SMILES (Isomeric) CC1COC2(CC1OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(C5C(O2)CC6C5(CCC7C6CCC8C7(C(CC(C8)O)O)C)C)C
InChI InChI=1S/C39H64O15/c1-16-14-50-39(12-24(16)51-36-34(48)32(46)30(44)26(53-36)15-49-35-33(47)31(45)29(43)25(13-40)52-35)17(2)28-23(54-39)11-22-20-6-5-18-9-19(41)10-27(42)38(18,4)21(20)7-8-37(22,28)3/h16-36,40-48H,5-15H2,1-4H3
InChI Key SLOFALMFNGCPNN-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 0.80
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-[[6-(14,16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 - 0.8819 88.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8886 88.86%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7385 73.85%
P-glycoprotein inhibitior + 0.7077 70.77%
P-glycoprotein substrate - 0.5245 52.45%
CYP3A4 substrate + 0.7514 75.14%
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 + 0.7198 71.98%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7542 75.42%
Human Ether-a-go-go-Related Gene inhibition + 0.7008 70.08%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7769 77.69%
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 - 0.8065 80.65%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.7227 72.27%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding - 0.6152 61.52%
Glucocorticoid receptor binding - 0.5356 53.56%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.6768 67.68%
Honey bee toxicity - 0.5808 58.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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 97.66% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.38% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.31% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.73% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.83% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 91.88% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.48% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.83% 92.86%
CHEMBL1871 P10275 Androgen Receptor 89.72% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.41% 97.25%
CHEMBL259 P32245 Melanocortin receptor 4 88.59% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.51% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.23% 93.04%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.53% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.79% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.69% 97.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.36% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.95% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 83.47% 97.79%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 83.42% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.31% 96.21%
CHEMBL221 P23219 Cyclooxygenase-1 82.98% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 82.52% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 80.84% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.68% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.08% 95.83%

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.
Rohdea wattii

Cross-Links

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PubChem 85143831
LOTUS LTS0085863
wikiData Q105255466