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1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-8,12,14,15-tetrahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 00c86a4b-5283-421c-99ed-6a515d430cb0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-8,12,14,15-tetrahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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/C46H74O18/c1-20(47)27-14-34(52)46(55)44(27,7)33(51)19-32-43(6)11-10-26(13-25(43)9-12-45(32,46)54)61-35-15-28(48)40(22(3)58-35)62-36-16-29(49)41(23(4)59-36)63-37-17-30(50)42(24(5)60-37)64-38-18-31(56-8)39(53)21(2)57-38/h9,21-24,26-42,48-55H,10-19H2,1-8H3/t21-,22-,23-,24-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-/m1/s1
InChI Key YCBRHLKSYIBRIR-PFEUOYEZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O18
Molecular Weight 915.10 g/mol
Exact Mass 914.48751551 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 18
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 1-[(3S,8S,9R,10R,12R,13S,14S,15R,17R)-8,12,14,15-tetrahydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 - 0.8804 88.04%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7157 71.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.8801 88.01%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.6769 67.69%
CYP3A4 substrate + 0.7125 71.25%
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 + 0.4902 49.02%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5541 55.41%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9096 90.96%
Skin irritation + 0.5458 54.58%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.6224 62.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8209 82.09%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8172 81.72%
Acute Oral Toxicity (c) II 0.3964 39.64%
Estrogen receptor binding + 0.8643 86.43%
Androgen receptor binding + 0.7500 75.00%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.7517 75.17%
Aromatase binding + 0.7041 70.41%
PPAR gamma + 0.8232 82.32%
Honey bee toxicity - 0.6919 69.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5145 51.45%
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 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.60% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.34% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.33% 85.14%
CHEMBL2581 P07339 Cathepsin D 88.28% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.31% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.06% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.58% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.13% 99.23%
CHEMBL5028 O14672 ADAM10 83.95% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.61% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.31% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.20% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.24% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.10% 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 101024573
LOTUS LTS0198147
wikiData Q105346177