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3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-[5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,7,8,15-pentol

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 d037e9b5-e9c0-4c08-8b30-ad864180ffa2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-[5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,7,8,15-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H74O19/c1-18(2)24(61-39-34(53)32(51)26(63-39)17-60-40-35(56-6)29(48)22(46)15-58-40)9-8-19(3)20-14-21(45)37-42(20,4)13-11-27-43(5)12-10-25(31(50)28(43)33(52)38(54)44(27,37)55)62-41-36(57-7)30(49)23(47)16-59-41/h8-9,18-41,45-55H,10-17H2,1-7H3
InChI Key JLSBRWJFUJFKOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O19
Molecular Weight 907.00 g/mol
Exact Mass 906.48243013 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -2.09
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-[5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,7,8,15-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6774 67.74%
Caco-2 - 0.8853 88.53%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7171 71.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5953 59.53%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.6452 64.52%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.9488 94.88%
CYP2C9 inhibition - 0.8822 88.22%
CYP2C19 inhibition - 0.8726 87.26%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.9261 92.61%
CYP2C8 inhibition + 0.6411 64.11%
CYP inhibitory promiscuity - 0.9463 94.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5825 58.25%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.6787 67.87%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8014 80.14%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9016 90.16%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9632 96.32%
Acute Oral Toxicity (c) I 0.7054 70.54%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.6917 69.17%
Thyroid receptor binding + 0.5299 52.99%
Glucocorticoid receptor binding + 0.6936 69.36%
Aromatase binding + 0.6531 65.31%
PPAR gamma + 0.7965 79.65%
Honey bee toxicity - 0.6379 63.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8993 89.93%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.14% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.51% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.74% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.67% 97.09%
CHEMBL204 P00734 Thrombin 92.35% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.01% 95.89%
CHEMBL1871 P10275 Androgen Receptor 89.69% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.99% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.91% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.69% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.69% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.42% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.39% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.87% 83.82%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.49% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.25% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.06% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.73% 95.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.35% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.28% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 82.10% 94.75%
CHEMBL5957 P21589 5'-nucleotidase 81.84% 97.78%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.92% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.68% 95.83%
CHEMBL5028 O14672 ADAM10 80.54% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.28% 96.77%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.27% 95.58%

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.
There are no matching plants.

Cross-Links

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PubChem 162874153
LOTUS LTS0120353
wikiData Q105131027