PlantaeDB Logo
Login Sign-up

2-[5'-(Hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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

Top
Internal ID be55dbdb-709a-41aa-961f-38821e01f935
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)OC18CCC(CO8)CO
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)OC18CCC(CO8)CO
InChI InChI=1S/C38H60O13/c1-18-28-26(51-38(18)11-6-19(14-39)15-48-38)13-24-22-5-4-20-12-21(7-9-36(20,2)23(22)8-10-37(24,28)3)49-35-33(45)31(43)30(42)27(50-35)17-47-34-32(44)29(41)25(40)16-46-34/h4,18-19,21-35,39-45H,5-17H2,1-3H3
InChI Key KCMPZYALSHXWBA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H60O13
Molecular Weight 724.90 g/mol
Exact Mass 724.40339196 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[5'-(Hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8844 88.44%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.7333 73.33%
OATP1B1 inhibitior + 0.8874 88.74%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7121 71.21%
P-glycoprotein inhibitior + 0.6993 69.93%
P-glycoprotein substrate + 0.6273 62.73%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7717 77.17%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9241 92.41%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7684 76.84%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8976 89.76%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8856 88.56%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8057 80.57%
Androgen receptor binding + 0.7019 70.19%
Thyroid receptor binding - 0.6291 62.91%
Glucocorticoid receptor binding - 0.4748 47.48%
Aromatase binding + 0.6575 65.75%
PPAR gamma + 0.6639 66.39%
Honey bee toxicity - 0.6646 66.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9176 91.76%

Targets

Top

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 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.67% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.06% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.13% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 92.54% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.38% 89.05%
CHEMBL2581 P07339 Cathepsin D 87.80% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.54% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.45% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.14% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.55% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.41% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.95% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.87% 95.50%
CHEMBL5028 O14672 ADAM10 83.86% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.35% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 82.46% 97.79%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.41% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.73% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.33% 100.00%
CHEMBL1871 P10275 Androgen Receptor 81.11% 96.43%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.63% 87.38%

Plants that contains it

Top
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.
Smilax lebrunii

Cross-Links

Top
PubChem 162906138
LOTUS LTS0152668
wikiData Q105138840