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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 853e6e01-61e2-45a7-bce4-68dcd0dd7122
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)CO)O)C=C(C)C
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)CO)O)C=C(C)C
InChI InChI=1S/C39H62O13/c1-17(2)12-23-18(3)28-26(50-35(23)47)14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-41)49-37-34(32(45)30(43)27(15-40)51-37)52-36-33(46)31(44)29(42)19(4)48-36/h6,12,18-19,21-37,40-47H,7-11,13-16H2,1-5H3/t18-,19+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36+,37-,38+,39-/m1/s1
InChI Key XWXNYTAZSRQKID-KVGLDVSVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O13
Molecular Weight 738.90 g/mol
Exact Mass 738.41904203 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 + 0.7122 71.22%
Caco-2 - 0.8790 87.90%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8033 80.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior - 0.3092 30.92%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.4721 47.21%
P-glycoprotein inhibitior + 0.6970 69.70%
P-glycoprotein substrate + 0.5994 59.94%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9631 96.31%
CYP2C9 inhibition - 0.8699 86.99%
CYP2C19 inhibition - 0.9059 90.59%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.7595 75.95%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9231 92.31%
Skin irritation - 0.6298 62.98%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8640 86.40%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8591 85.91%
skin sensitisation - 0.9020 90.20%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7201 72.01%
Acute Oral Toxicity (c) III 0.6471 64.71%
Estrogen receptor binding + 0.7760 77.60%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding - 0.5458 54.58%
Glucocorticoid receptor binding - 0.4807 48.07%
Aromatase binding + 0.6382 63.82%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.5422 54.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9499 94.99%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.73% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.43% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.16% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.68% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.67% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.34% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.20% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.41% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.70% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.57% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.95% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.39% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.99% 89.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.07% 97.50%

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.
Ornithogalum candicans

Cross-Links

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PubChem 11115302
LOTUS LTS0225075
wikiData Q105343860