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1-[12,14-Dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[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 f0ada598-48b1-4661-b941-c16581580fd9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[12,14-dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H92O19/c1-27(57)35-17-19-56(60)36-15-14-33-20-34(16-18-54(33,7)37(36)21-43(58)55(35,56)8)71-44-23-39(62-10)50(29(3)67-44)73-46-25-41(64-12)52(31(5)69-46)75-48-26-42(65-13)53(32(6)70-48)74-47-24-40(63-11)51(30(4)68-47)72-45-22-38(61-9)49(59)28(2)66-45/h14,28-32,34-53,58-60H,15-26H2,1-13H3
InChI Key RGBHAPINFNLVIO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O19
Molecular Weight 1069.30 g/mol
Exact Mass 1068.62328070 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 19
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[12,14-Dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[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 + 0.9531 95.31%
Caco-2 - 0.8664 86.64%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7049 70.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9679 96.79%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.7068 70.68%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.9076 90.76%
CYP2C9 inhibition - 0.9181 91.81%
CYP2C19 inhibition - 0.9262 92.62%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.8512 85.12%
CYP2C8 inhibition + 0.4614 46.14%
CYP inhibitory promiscuity - 0.9301 93.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5360 53.60%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9037 90.37%
Skin irritation + 0.5619 56.19%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8001 80.01%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6801 68.01%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7141 71.41%
Acute Oral Toxicity (c) II 0.3246 32.46%
Estrogen receptor binding + 0.8465 84.65%
Androgen receptor binding + 0.7567 75.67%
Thyroid receptor binding + 0.5657 56.57%
Glucocorticoid receptor binding + 0.8049 80.49%
Aromatase binding + 0.7016 70.16%
PPAR gamma + 0.8313 83.13%
Honey bee toxicity - 0.7200 72.00%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9370 93.70%

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 98.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.75% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.98% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.59% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.48% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.98% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 84.35% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.24% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 83.10% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.85% 94.45%
CHEMBL5028 O14672 ADAM10 82.82% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.69% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.52% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.92% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.11% 98.95%

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.
There are no matching plants.

Cross-Links

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PubChem 85255079
LOTUS LTS0165925
wikiData Q105235755