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3-Hydroxy-3-methyl-5-oxo-5-[[7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]pentanoic acid

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 7796e52a-1d48-4f96-8ca9-44935fb9a68e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 3-hydroxy-3-methyl-5-oxo-5-[[7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]pentanoic acid
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC17CCC(CO7)COC(=O)CC(C)(CC(=O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC17CCC(CO7)COC(=O)CC(C)(CC(=O)O)O
InChI InChI=1S/C39H60O13/c1-20-31-27(52-39(20)12-7-21(19-49-39)18-48-30(43)16-36(2,47)15-29(41)42)14-26-24-6-5-22-13-23(8-10-37(22,3)25(24)9-11-38(26,31)4)50-35-34(46)33(45)32(44)28(17-40)51-35/h5,20-21,23-28,31-35,40,44-47H,6-19H2,1-4H3,(H,41,42)
InChI Key JTZFBPJXOOTJMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O13
Molecular Weight 736.90 g/mol
Exact Mass 736.40339196 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-3-methyl-5-oxo-5-[[7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl]methoxy]pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8056 80.56%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8501 85.01%
OATP2B1 inhibitior - 0.7309 73.09%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5521 55.21%
BSEP inhibitior + 0.8294 82.94%
P-glycoprotein inhibitior + 0.7378 73.78%
P-glycoprotein substrate + 0.6316 63.16%
CYP3A4 substrate + 0.7548 75.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8845 88.45%
CYP3A4 inhibition - 0.8389 83.89%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.9168 91.68%
CYP2C8 inhibition + 0.7912 79.12%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4754 47.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9178 91.78%
Skin irritation + 0.5722 57.22%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7724 77.24%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9306 93.06%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8942 89.42%
Acute Oral Toxicity (c) III 0.4809 48.09%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.7126 71.26%
Thyroid receptor binding - 0.6216 62.16%
Glucocorticoid receptor binding + 0.6972 69.72%
Aromatase binding + 0.6662 66.62%
PPAR gamma + 0.7132 71.32%
Honey bee toxicity - 0.6576 65.76%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9587 95.87%

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 99.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 97.11% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.52% 89.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.78% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 93.56% 95.00%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL5028 O14672 ADAM10 91.60% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.50% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.27% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.33% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.06% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.63% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 89.24% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.46% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.58% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.14% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.94% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.09% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.99% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.93% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.06% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.87% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.89% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.42% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 80.63% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.12% 94.45%

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.
Lilium regale

Cross-Links

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PubChem 163024061
LOTUS LTS0023222
wikiData Q105135097