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2-[5-Hydroxy-6-[6-[4-hydroxy-2-methyl-6-[[11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)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

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Internal ID 3751493d-400c-489d-99cc-61e1c134786a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[5-hydroxy-6-[6-[4-hydroxy-2-methyl-6-[[11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H78O20/c1-19(49)25-12-14-47(57)26-10-9-23-15-24(11-13-45(23,5)32(26)34(52)42(56)46(25,47)6)63-30-16-27(50)38(20(2)60-30)65-31-17-28(58-7)39(21(3)61-31)66-44-37(55)41(59-8)40(22(4)62-44)67-43-36(54)35(53)33(51)29(18-48)64-43/h9,19-22,24-44,48-57H,10-18H2,1-8H3
InChI Key SLQJNTVCPHOYBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O20
Molecular Weight 963.10 g/mol
Exact Mass 962.50864487 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-6-[6-[4-hydroxy-2-methyl-6-[[11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7744 77.44%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6980 69.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8610 86.10%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8929 89.29%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.7147 71.47%
CYP3A4 substrate + 0.7237 72.37%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9392 93.92%
CYP2C9 inhibition - 0.9120 91.20%
CYP2C19 inhibition - 0.9213 92.13%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.9047 90.47%
CYP2C8 inhibition + 0.6341 63.41%
CYP inhibitory promiscuity - 0.9361 93.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.5197 51.97%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7824 78.24%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9172 91.72%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9025 90.25%
Acute Oral Toxicity (c) I 0.4578 45.78%
Estrogen receptor binding + 0.8564 85.64%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding + 0.5416 54.16%
Glucocorticoid receptor binding + 0.7193 71.93%
Aromatase binding + 0.6771 67.71%
PPAR gamma + 0.8088 80.88%
Honey bee toxicity - 0.6271 62.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8564 85.64%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.33% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.00% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.83% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 92.44% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.93% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.11% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.68% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.68% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 87.37% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.12% 94.45%
CHEMBL4072 P07858 Cathepsin B 85.85% 93.67%
CHEMBL1914 P06276 Butyrylcholinesterase 85.28% 95.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.55% 97.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.59% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.84% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.57% 94.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.89% 94.97%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.59% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.88% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.43% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 78200690
LOTUS LTS0038206
wikiData Q105255516