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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-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 b5abca19-d8de-497b-99e7-79662d380121
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
InChI InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55-,56+,57+,58-/m1/s1
InChI Key QOMDDBWJPPDIMF-XEFZBYGMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H96O26
Molecular Weight 1209.40 g/mol
Exact Mass 1208.61898316 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.47
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 17

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-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-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 + 0.7087 70.87%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8688 86.88%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8928 89.28%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6871 68.71%
CYP3A4 substrate + 0.7516 75.16%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.7518 75.18%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8269 82.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9142 91.42%
Acute Oral Toxicity (c) I 0.4621 46.21%
Estrogen receptor binding + 0.8614 86.14%
Androgen receptor binding + 0.7303 73.03%
Thyroid receptor binding + 0.6182 61.82%
Glucocorticoid receptor binding + 0.7646 76.46%
Aromatase binding + 0.6968 69.68%
PPAR gamma + 0.8214 82.14%
Honey bee toxicity - 0.5929 59.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8970 89.70%

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 99.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.74% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.15% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.75% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.98% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.33% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.36% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.35% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.81% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.27% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.92% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.99% 94.08%
CHEMBL237 P41145 Kappa opioid receptor 84.81% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 84.71% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.68% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.00% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.98% 98.46%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.50% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.40% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.06% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.77% 97.79%
CHEMBL1871 P10275 Androgen Receptor 81.42% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 81.30% 93.18%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.85% 97.29%

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.
Chamaerops humilis
Dioscorea pseudojaponica
Phoenix dactylifera
Phoenix rupicola
Rhapis humilis

Cross-Links

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PubChem 10011601
LOTUS LTS0026417
wikiData Q105224997