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(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,12S,13S,14S,17R)-12,14-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-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 bc6e3148-4c0a-48f5-9686-642c9811ffdf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,12S,13S,14S,17R)-12,14-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-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) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@@H]([C@@]5([C@@H](CC[C@@]5([C@@H]4CC=C3C2)O)[C@H](C)O)C)O)C)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC)OC)OC
InChI InChI=1S/C62H104O24/c1-28(64)36-17-19-62(69)37-15-14-34-20-35(16-18-60(34,7)38(37)21-45(65)61(36,62)8)80-46-22-39(70-9)54(29(2)75-46)82-47-23-40(71-10)55(30(3)76-47)83-48-24-41(72-11)56(31(4)77-48)84-49-25-42(73-12)57(32(5)78-49)85-50-26-43(74-13)58(33(6)79-50)86-59-53(68)52(67)51(66)44(27-63)81-59/h14,28-33,35-59,63-69H,15-27H2,1-13H3/t28-,29+,30+,31+,32+,33+,35-,36-,37+,38-,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-/m0/s1
InChI Key LBKJTEZODYQPBU-AQOZYVKPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H104O24
Molecular Weight 1233.50 g/mol
Exact Mass 1232.69175418 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 24
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6R)-6-[[(3S,8R,9S,10R,12S,13S,14S,17R)-12,14-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-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 - 0.8674 86.74%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6980 69.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9502 95.02%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.6819 68.19%
CYP3A4 substrate + 0.7100 71.00%
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 + 0.5368 53.68%
CYP inhibitory promiscuity - 0.9361 93.61%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6126 61.26%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.5197 51.97%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8208 82.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8154 81.54%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9172 91.72%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.9173 91.73%
Acute Oral Toxicity (c) I 0.4578 45.78%
Estrogen receptor binding + 0.8353 83.53%
Androgen receptor binding + 0.7682 76.82%
Thyroid receptor binding + 0.6274 62.74%
Glucocorticoid receptor binding + 0.7782 77.82%
Aromatase binding + 0.6581 65.81%
PPAR gamma + 0.8272 82.72%
Honey bee toxicity - 0.6616 66.16%
Biodegradation - 0.7750 77.50%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.80% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 95.08% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.67% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.62% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.45% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.92% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.93% 98.95%
CHEMBL4072 P07858 Cathepsin B 87.04% 93.67%
CHEMBL2996 Q05655 Protein kinase C delta 86.00% 97.79%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.71% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.04% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.68% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.54% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.63% 92.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.57% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.51% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.72% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.51% 92.86%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.31% 97.33%

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.
Adonis amurensis

Cross-Links

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PubChem 162881866
LOTUS LTS0187893
wikiData Q105149385