PlantaeDB Logo
Login Sign-up

2-[2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-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 5f414273-c136-4796-9128-ca44f5efa12e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C55H90O27/c1-20-7-10-55(73-17-20)21(2)34-30(82-55)12-25-23-6-5-22-11-29(26(59)13-54(22,4)24(23)8-9-53(25,34)3)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)28(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-51)79-48-40(67)35(62)27(60)18-71-48/h20-52,56-70H,5-19H2,1-4H3
InChI Key BRHFWYUQJFBANT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C55H90O27
Molecular Weight 1183.30 g/mol
Exact Mass 1182.56694759 g/mol
Topological Polar Surface Area (TPSA) 414.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -4.84
H-Bond Acceptor 27
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8740 87.40%
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 + 0.8981 89.81%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8532 85.32%
P-glycoprotein inhibitior + 0.7375 73.75%
P-glycoprotein substrate - 0.6364 63.64%
CYP3A4 substrate + 0.7551 75.51%
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 + 0.7113 71.13%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8293 82.93%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8863 88.63%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8878 88.78%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding - 0.4923 49.23%
Glucocorticoid receptor binding + 0.5893 58.93%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.5317 53.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7523 75.23%

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 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.21% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL204 P00734 Thrombin 94.44% 96.01%
CHEMBL233 P35372 Mu opioid receptor 94.20% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.68% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 92.56% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 92.16% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.05% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.06% 96.77%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.91% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.70% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.89% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.86% 95.58%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.80% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 88.44% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 87.51% 95.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.14% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.84% 96.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.73% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.54% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.56% 86.92%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.34% 89.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.31% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.49% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.08% 92.94%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.72% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.09% 91.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.79% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.67% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.60% 93.04%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.52% 96.67%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.18% 99.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.88% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.37% 92.78%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.05% 98.99%

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.
Yucca gloriosa

Cross-Links

Top
PubChem 14104203
LOTUS LTS0051155
wikiData Q104944800