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[17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 d69f5488-388f-4e55-85ea-bdab158aaf52
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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)
SMILES (Isomeric)
InChI InChI=1S/C59H94O23/c1-13-27(2)54(66)78-42-25-41-56(8)17-15-34(20-33(56)14-18-58(41,67)59(68)19-16-35(28(3)61)57(42,59)9)76-44-22-37(69-10)51(30(5)73-44)80-43-21-36(62)50(29(4)72-43)79-45-23-38(70-11)52(31(6)74-45)81-46-24-39(71-12)53(32(7)75-46)82-55-49(65)48(64)47(63)40(26-60)77-55/h13-14,29-32,34-53,55,60,62-65,67-68H,15-26H2,1-12H3
InChI Key SFWDBOQPWSDGCG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H94O23
Molecular Weight 1171.40 g/mol
Exact Mass 1170.61858924 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 23
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-8,14-dihydroxy-3-[5-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 + 0.8203 82.03%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8142 81.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.9716 97.16%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.7356 73.56%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8616 86.16%
CYP2C9 inhibition - 0.9127 91.27%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9162 91.62%
CYP2C8 inhibition + 0.6784 67.84%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8996 89.96%
Skin irritation + 0.5519 55.19%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6424 64.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7713 77.13%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7598 75.98%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7987 79.87%
Acute Oral Toxicity (c) I 0.4167 41.67%
Estrogen receptor binding + 0.7960 79.60%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.6438 64.38%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.7171 71.71%
PPAR gamma + 0.8411 84.11%
Honey bee toxicity - 0.6089 60.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9263 92.63%

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 98.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.54% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.18% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.25% 92.94%
CHEMBL2581 P07339 Cathepsin D 90.69% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.34% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.00% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.70% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.86% 94.00%
CHEMBL5028 O14672 ADAM10 84.45% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.29% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.88% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.25% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.07% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.79% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.71% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.16% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.53% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.43% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.25% 94.33%

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.
Asclepias syriaca

Cross-Links

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PubChem 74429823
LOTUS LTS0099104
wikiData Q105252098