PlantaeDB Logo
Login Sign-up

[6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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 c96e9be7-e113-47cd-bd66-debdcd6ed367
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4COC(C(C4O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(OC(C6O)OC7C=C8C9CCC(C9(CCC8C1(C7CC(CC1)OS(=O)(=O)O)C)C)C(C)CC(=O)CC(C)C)C)O)CO)O)O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4COC(C(C4O)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(OC(C6O)OC7C=C8C9CCC(C9(CCC8C1(C7CC(CC1)OS(=O)(=O)O)C)C)C(C)CC(=O)CC(C)C)C)O)CO)O)O)C)O)O)O)O
InChI InChI=1S/C62H102O31S/c1-22(2)16-28(64)17-23(3)31-10-11-32-30-19-35(34-18-29(93-94(78,79)80)12-14-62(34,9)33(30)13-15-61(31,32)8)86-57-49(76)52(41(68)26(6)84-57)90-59-53(91-56-48(75)45(72)39(66)25(5)83-56)43(70)37(21-81-59)88-60-54(46(73)42(69)36(20-63)87-60)92-58-50(77)51(40(67)27(7)85-58)89-55-47(74)44(71)38(65)24(4)82-55/h19,22-27,29,31-60,63,65-77H,10-18,20-21H2,1-9H3,(H,78,79,80)
InChI Key WIJGXCZIUOZVQC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C62H102O31S
Molecular Weight 1375.50 g/mol
Exact Mass 1374.6125776 g/mol
Topological Polar Surface Area (TPSA) 483.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -2.94
H-Bond Acceptor 30
H-Bond Donor 15
Rotatable Bonds 20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8231 82.31%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5843 58.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8257 82.57%
OATP1B3 inhibitior + 0.9144 91.44%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.6683 66.83%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8571 85.71%
CYP3A4 inhibition - 0.8807 88.07%
CYP2C9 inhibition - 0.7561 75.61%
CYP2C19 inhibition - 0.7307 73.07%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition - 0.7493 74.93%
CYP2C8 inhibition + 0.6603 66.03%
CYP inhibitory promiscuity - 0.8789 87.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5639 56.39%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7524 75.24%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7928 79.28%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6423 64.23%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9612 96.12%
Acute Oral Toxicity (c) III 0.5939 59.39%
Estrogen receptor binding + 0.8335 83.35%
Androgen receptor binding + 0.6943 69.43%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.8141 81.41%
Aromatase binding + 0.6312 63.12%
PPAR gamma + 0.8504 85.04%
Honey bee toxicity - 0.6363 63.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9922 99.22%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.62% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 94.33% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.57% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.17% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.06% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.61% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.36% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.00% 89.67%
CHEMBL1937 Q92769 Histone deacetylase 2 90.69% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.47% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.31% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.70% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.70% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.86% 86.92%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.18% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.68% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.48% 94.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.58% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 84.29% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.12% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.11% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.99% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 83.37% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.30% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.75% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.76% 100.00%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.94% 97.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.67% 92.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.54% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.14% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.13% 85.31%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.00% 92.32%

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.
There are no matching plants.

Cross-Links

Top
PubChem 78391123
LOTUS LTS0208258
wikiData Q105306285