PlantaeDB Logo
Login Sign-up

2-[5-Hydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 bfd6d816-2d3d-4cf9-8c2a-c8b2b2e5c89a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C43H68O16/c1-18-8-11-43(54-15-18)19(2)30-28(59-43)14-25-23-7-6-21-12-22(44)13-29(42(21,5)24(23)9-10-41(25,30)4)56-40-37(58-39-35(51)33(49)31(47)20(3)55-39)36(27(46)17-53-40)57-38-34(50)32(48)26(45)16-52-38/h6,18-20,22-40,44-51H,7-17H2,1-5H3
InChI Key KQUKDOSYQGPURW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H68O16
Molecular Weight 841.00 g/mol
Exact Mass 840.45073608 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[5-Hydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8347 83.47%
Caco-2 - 0.8826 88.26%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8765 87.65%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7247 72.47%
P-glycoprotein inhibitior + 0.7186 71.86%
P-glycoprotein substrate + 0.6110 61.10%
CYP3A4 substrate + 0.7551 75.51%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7635 76.35%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7139 71.39%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7470 74.70%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.7260 72.60%
Thyroid receptor binding - 0.5995 59.95%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6749 67.49%
PPAR gamma + 0.7080 70.80%
Honey bee toxicity - 0.5671 56.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9504 95.04%

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 98.44% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.93% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.15% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.63% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.38% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.90% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.54% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 87.54% 90.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.65% 94.50%
CHEMBL1914 P06276 Butyrylcholinesterase 86.46% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.08% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.04% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.80% 92.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.54% 97.53%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.14% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.90% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.84% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.81% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.40% 89.05%
CHEMBL3401 O75469 Pregnane X receptor 81.37% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.71% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.46% 94.45%

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.
Dracaena angustifolia
Ophiopogon japonicus
Ornithogalum thyrsoides

Cross-Links

Top
PubChem 72832607
LOTUS LTS0247601
wikiData Q105144820