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[3,5-Dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-4-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

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Internal ID 85b02758-4227-40b6-9bba-edd86e0c502d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-4-yl] hydrogen sulfate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)OS(=O)(=O)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)OS(=O)(=O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H62O15S/c1-18-8-13-39(49-16-18)19(2)28-26(53-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)51-36-32(43)31(42)30(41)27(52-36)17-48-35-33(44)34(54-55(45,46)47)29(40)20(3)50-35/h6,18-20,22-36,40-44H,7-17H2,1-5H3,(H,45,46,47)
InChI Key CBXNRHCEMAQSQQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O15S
Molecular Weight 803.00 g/mol
Exact Mass 802.38094244 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5-Dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-4-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8208 82.08%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5064 50.64%
OATP2B1 inhibitior - 0.8708 87.08%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7271 72.71%
BSEP inhibitior + 0.8997 89.97%
P-glycoprotein inhibitior + 0.7316 73.16%
P-glycoprotein substrate + 0.6258 62.58%
CYP3A4 substrate + 0.7486 74.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9055 90.55%
CYP2C9 inhibition - 0.7697 76.97%
CYP2C19 inhibition - 0.7281 72.81%
CYP2D6 inhibition - 0.8725 87.25%
CYP1A2 inhibition - 0.7501 75.01%
CYP2C8 inhibition + 0.7400 74.00%
CYP inhibitory promiscuity - 0.8318 83.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7590 75.90%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9112 91.12%
Acute Oral Toxicity (c) III 0.5709 57.09%
Estrogen receptor binding + 0.8197 81.97%
Androgen receptor binding + 0.7186 71.86%
Thyroid receptor binding - 0.6115 61.15%
Glucocorticoid receptor binding + 0.6532 65.32%
Aromatase binding + 0.6457 64.57%
PPAR gamma + 0.7399 73.99%
Honey bee toxicity - 0.5973 59.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9930 99.30%

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 98.69% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.83% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.48% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 92.63% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.29% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.20% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.44% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.19% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.99% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 85.00% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.34% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.61% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.58% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.52% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.48% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.22% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.78% 86.92%
CHEMBL255 P29275 Adenosine A2b receptor 82.66% 98.59%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.51% 85.31%
CHEMBL5028 O14672 ADAM10 82.22% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.65% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.03% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.95% 86.33%
CHEMBL1871 P10275 Androgen Receptor 80.63% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.27% 100.00%

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.
Dracaena fragrans

Cross-Links

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PubChem 162996978
LOTUS LTS0258368
wikiData Q104952941