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(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-19-methoxy-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-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 deb39bb1-9224-4fda-90a4-4ed52cb93291
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-19-methoxy-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O8/c1-16-7-10-34(39-15-16)17(2)26-23(42-34)13-22-20-12-25(38-6)33-14-19(33)11-24(32(33,5)21(20)8-9-31(22,26)4)41-30-29(37)28(36)27(35)18(3)40-30/h16-30,35-37H,7-15H2,1-6H3/t16?,17-,18+,19+,20+,21-,22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+/m0/s1
InChI Key FADATPHUKMDJQL-WUUZNQQMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O8
Molecular Weight 590.80 g/mol
Exact Mass 590.38186868 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-19-methoxy-5',7,9,13-tetramethylspiro[5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosane-6,2'-oxane]-14-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 + 0.6911 69.11%
Caco-2 - 0.8227 82.27%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6598 65.98%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.9108 91.08%
OATP1B3 inhibitior + 0.9683 96.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8552 85.52%
P-glycoprotein inhibitior + 0.6501 65.01%
P-glycoprotein substrate - 0.5265 52.65%
CYP3A4 substrate + 0.7427 74.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8157 81.57%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8973 89.73%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8525 85.25%
CYP2C8 inhibition + 0.7004 70.04%
CYP inhibitory promiscuity - 0.9348 93.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6118 61.18%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9251 92.51%
Skin irritation - 0.7311 73.11%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7672 76.72%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6575 65.75%
Acute Oral Toxicity (c) I 0.3883 38.83%
Estrogen receptor binding + 0.5471 54.71%
Androgen receptor binding + 0.7193 71.93%
Thyroid receptor binding - 0.5950 59.50%
Glucocorticoid receptor binding + 0.6014 60.14%
Aromatase binding + 0.6984 69.84%
PPAR gamma + 0.5912 59.12%
Honey bee toxicity - 0.5771 57.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.7875 78.75%

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 98.02% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 96.20% 97.31%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 94.50% 98.99%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.74% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 91.24% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.66% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.40% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.89% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.06% 94.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.60% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.55% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.84% 85.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.24% 92.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.62% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 85.59% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.28% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.17% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.97% 92.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.81% 93.10%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.83% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.59% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.08% 97.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.92% 95.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.83% 94.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.76% 94.45%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.73% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.62% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.35% 100.00%

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.
Nolina microcarpa

Cross-Links

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PubChem 101634367
LOTUS LTS0165958
wikiData Q104992178