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[3,4-Diacetyloxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

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 264cacbe-702c-406c-bca2-97b8e13996b3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [3,4-diacetyloxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)COC(=O)C)OC(=O)C)OC(=O)C)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H68O16/c1-20-11-14-45(54-18-20)21(2)34-31(61-45)17-30-28-10-9-26-15-27(49)16-33(44(26,8)29(28)12-13-43(30,34)7)59-42-40(60-41-37(52)36(51)35(50)22(3)55-41)39(57-25(6)48)38(56-24(5)47)32(58-42)19-53-23(4)46/h9,20-22,27-42,49-52H,10-19H2,1-8H3
InChI Key KYEPMUXDDWZMLX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68O16
Molecular Weight 865.00 g/mol
Exact Mass 864.45073608 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4-Diacetyloxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8741 87.41%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8386 83.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8617 86.17%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.9628 96.28%
P-glycoprotein inhibitior + 0.7663 76.63%
P-glycoprotein substrate + 0.5713 57.13%
CYP3A4 substrate + 0.7609 76.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8745 87.45%
CYP2C9 inhibition - 0.9213 92.13%
CYP2C19 inhibition - 0.9488 94.88%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.9187 91.87%
CYP2C8 inhibition + 0.7781 77.81%
CYP inhibitory promiscuity - 0.9602 96.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4382 43.82%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9099 90.99%
Skin irritation + 0.5584 55.84%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7286 72.86%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7255 72.55%
Acute Oral Toxicity (c) I 0.4460 44.60%
Estrogen receptor binding + 0.8314 83.14%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding - 0.5309 53.09%
Glucocorticoid receptor binding + 0.7280 72.80%
Aromatase binding + 0.6652 66.52%
PPAR gamma + 0.7621 76.21%
Honey bee toxicity - 0.5646 56.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5745 57.45%
Fish aquatic toxicity + 0.9703 97.03%

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 98.99% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.08% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 95.46% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.53% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.07% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.37% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.89% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.35% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.51% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.70% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.69% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 87.20% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.00% 93.04%
CHEMBL1914 P06276 Butyrylcholinesterase 85.38% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.17% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.61% 94.00%
CHEMBL5028 O14672 ADAM10 83.41% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.10% 91.19%
CHEMBL2581 P07339 Cathepsin D 82.33% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.75% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.68% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.61% 93.56%

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.
Ruscus aculeatus

Cross-Links

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PubChem 85077167
LOTUS LTS0010027
wikiData Q105147687