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[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

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 7fcbf78a-e341-45c1-84b8-d9d3ed166714
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)C(=O)C)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)OC)C
SMILES (Isomeric) CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)C(=O)C)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)OC)C
InChI InChI=1S/C54H86O19/c1-14-26(2)49(58)70-39-25-38-51(8)18-16-33(21-32(51)15-19-53(38,59)54(60)20-17-34(27(3)55)52(39,54)9)69-40-22-35(61-10)45(29(5)65-40)71-41-23-36(62-11)46(30(6)66-41)72-42-24-37(63-12)47(31(7)67-42)73-50-44(57)48(64-13)43(56)28(4)68-50/h14-15,28-31,33-48,50,56-57,59-60H,16-25H2,1-13H3
InChI Key ZQYSDKBCTKGHNW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O19
Molecular Weight 1039.20 g/mol
Exact Mass 1038.57633051 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 19
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8916 89.16%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7413 74.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9150 91.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6874 68.74%
BSEP inhibitior + 0.9822 98.22%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate + 0.7558 75.58%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9028 90.28%
CYP3A4 inhibition - 0.8774 87.74%
CYP2C9 inhibition - 0.9072 90.72%
CYP2C19 inhibition - 0.9239 92.39%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.6695 66.95%
CYP inhibitory promiscuity - 0.9725 97.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5449 54.49%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9016 90.16%
Skin irritation + 0.5454 54.54%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.7524 75.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7779 77.79%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7572 75.72%
Acute Oral Toxicity (c) II 0.3208 32.08%
Estrogen receptor binding + 0.8216 82.16%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.6339 63.39%
Glucocorticoid receptor binding + 0.8150 81.50%
Aromatase binding + 0.7104 71.04%
PPAR gamma + 0.8511 85.11%
Honey bee toxicity - 0.6156 61.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9600 96.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.20% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.16% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.40% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.37% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.12% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.14% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.34% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 85.23% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 85.00% 91.19%
CHEMBL5028 O14672 ADAM10 83.87% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.59% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.14% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.09% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.57% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.02% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 80.96% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 80.39% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.39% 97.09%

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.
Araujia sericifera

Cross-Links

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PubChem 85185157
LOTUS LTS0027408
wikiData Q105381827