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1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-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-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 3bc8efb2-3ead-4b18-b5b3-eb057b573b5c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-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-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H80O19/c1-22(50)29-17-35(52)49(56)47(29,7)34(51)21-33-46(6)14-13-28(16-27(46)12-15-48(33,49)55)65-36-18-30(57-8)41(24(3)61-36)66-37-19-31(58-9)42(25(4)62-37)67-38-20-32(59-10)43(26(5)63-38)68-45-40(54)44(60-11)39(53)23(2)64-45/h12,23-26,28-45,51-56H,13-21H2,1-11H3/t23-,24-,25-,26-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-/m1/s1
InChI Key HATKAETUJDWFQW-AQCBAFDCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O19
Molecular Weight 973.10 g/mol
Exact Mass 972.52938032 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-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-8,12,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9099 90.99%
Caco-2 - 0.8721 87.21%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7157 71.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8693 86.93%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9154 91.54%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.6749 67.49%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9159 91.59%
CYP2C19 inhibition - 0.9182 91.82%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.5479 54.79%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5541 55.41%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9054 90.54%
Skin irritation + 0.5458 54.58%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.7224 72.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7983 79.83%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8235 82.35%
Acute Oral Toxicity (c) II 0.3964 39.64%
Estrogen receptor binding + 0.8440 84.40%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.5848 58.48%
Glucocorticoid receptor binding + 0.7977 79.77%
Aromatase binding + 0.6878 68.78%
PPAR gamma + 0.8396 83.96%
Honey bee toxicity - 0.6614 66.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9441 94.41%

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 97.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.27% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.87% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.50% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.11% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.02% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.69% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.34% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.30% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.61% 95.56%
CHEMBL5028 O14672 ADAM10 83.51% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.23% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.37% 94.00%

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.
Asclepias incarnata

Cross-Links

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PubChem 10510161
LOTUS LTS0030032
wikiData Q105025056