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[3-Acetyloxy-5-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-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)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 e03711f2-0290-421d-9210-ee3a81d548f2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [3-acetyloxy-5-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-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)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)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)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)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C49H76O20/c1-20-10-13-49(61-18-20)21(2)34-30(69-49)16-29-27-9-8-25-14-26(53)15-33(48(25,7)28(27)11-12-47(29,34)6)66-46-43(39(58)41(63-24(5)52)32(65-46)19-60-23(4)51)68-45-40(59)42(35(54)22(3)62-45)67-44-38(57)37(56)36(55)31(17-50)64-44/h8,20-22,26-46,50,53-59H,9-19H2,1-7H3
InChI Key FDRGUSRCJMIOAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O20
Molecular Weight 985.10 g/mol
Exact Mass 984.49299481 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Acetyloxy-5-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-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)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 + 0.8056 80.56%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8501 85.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5521 55.21%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.5947 59.47%
CYP3A4 substrate + 0.7589 75.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8766 87.66%
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 + 0.7944 79.44%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4754 47.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9061 90.61%
Skin irritation + 0.5722 57.22%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.8328 83.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9306 93.06%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6426 64.26%
Acute Oral Toxicity (c) III 0.4809 48.09%
Estrogen receptor binding + 0.8540 85.40%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding + 0.5412 54.12%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding + 0.6577 65.77%
PPAR gamma + 0.8017 80.17%
Honey bee toxicity - 0.5746 57.46%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5245 52.45%
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 99.05% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.92% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 94.81% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.80% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.28% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.82% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.42% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.82% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 86.32% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.94% 93.56%
CHEMBL5028 O14672 ADAM10 84.41% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.41% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.32% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.91% 95.50%
CHEMBL2581 P07339 Cathepsin D 82.60% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.45% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.27% 89.05%
CHEMBL1914 P06276 Butyrylcholinesterase 80.89% 95.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.66% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.61% 99.17%

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 85229786
LOTUS LTS0144225
wikiData Q104993719