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(1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14,16-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 09d1b28f-55e6-4536-a1d1-0c597afc6fa8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14,16-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66O16/c1-20-34(44)28(47-6)14-32(52-20)56-36-22(3)54-33(16-30(36)49-8)57-35-21(2)53-31(15-29(35)48-7)55-27-13-23-9-10-25-24(38(23,4)17-26(27)43)11-12-40-18-50-39(5)37(40)41(45,19-51-39)58-42(25,40)46/h9,20-22,24-37,43-46H,10-19H2,1-8H3/t20-,21-,22+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-/m1/s1
InChI Key ZRXLNPGKJNDCFX-BZYODCTLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O16
Molecular Weight 827.00 g/mol
Exact Mass 826.43508601 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-ene-7,14,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9071 90.71%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7028 70.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9617 96.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8698 86.98%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.7429 74.29%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8217 82.17%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.9227 92.27%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.9000 90.00%
CYP2C8 inhibition + 0.6203 62.03%
CYP inhibitory promiscuity - 0.9253 92.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4671 46.71%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.5798 57.98%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9016 90.16%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5409 54.09%
Acute Oral Toxicity (c) I 0.5204 52.04%
Estrogen receptor binding + 0.7701 77.01%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding - 0.4944 49.44%
Glucocorticoid receptor binding + 0.6923 69.23%
Aromatase binding + 0.6504 65.04%
PPAR gamma + 0.7810 78.10%
Honey bee toxicity - 0.6413 64.13%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8968 89.68%

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 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.48% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.39% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.21% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.97% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.07% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.89% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.51% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.20% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.48% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.31% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.53% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.25% 97.53%
CHEMBL1871 P10275 Androgen Receptor 83.88% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.39% 96.77%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.26% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 80.78% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.40% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.27% 100.00%

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 100948697
LOTUS LTS0275073
wikiData Q105382312