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5',7,9,13-Tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-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 4fd8c8bf-0559-4115-9dfe-e3107bdd8b48
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-triol
SMILES (Canonical) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C32H50O10/c1-15-7-10-31(40-13-15)16(2)32(38)23(42-31)12-20-18-6-5-17-11-21(33)25(36)27(30(17,4)19(18)8-9-29(20,32)3)41-28-26(37)24(35)22(34)14-39-28/h5,15-16,18-28,33-38H,6-14H2,1-4H3
InChI Key LJOQHNLYCCEREL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O10
Molecular Weight 594.70 g/mol
Exact Mass 594.34039779 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5',7,9,13-Tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8347 83.47%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 0.5902 59.02%
OATP1B1 inhibitior + 0.8514 85.14%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6600 66.00%
P-glycoprotein inhibitior + 0.5823 58.23%
P-glycoprotein substrate + 0.6460 64.60%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8285 82.85%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7682 76.82%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9315 93.15%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6992 69.92%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6871 68.71%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6773 67.73%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.6642 66.42%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding - 0.5997 59.97%
Glucocorticoid receptor binding - 0.4717 47.17%
Aromatase binding + 0.6604 66.04%
PPAR gamma + 0.5989 59.89%
Honey bee toxicity - 0.6164 61.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9504 95.04%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.15% 97.53%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.54% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.96% 95.93%
CHEMBL1914 P06276 Butyrylcholinesterase 89.25% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.37% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.12% 91.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.31% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.04% 97.28%
CHEMBL1937 Q92769 Histone deacetylase 2 83.51% 94.75%
CHEMBL2581 P07339 Cathepsin D 83.14% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.12% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.90% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.43% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.07% 97.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.03% 96.61%
CHEMBL325 Q13547 Histone deacetylase 1 81.57% 95.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.11% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.09% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.06% 92.94%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.47% 96.39%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.22% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.20% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.14% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.04% 89.00%

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.
Maianthemum atropurpureum

Cross-Links

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PubChem 73123378
LOTUS LTS0232800
wikiData Q105152693