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1-[8,11,14-trihydroxy-3-[4-methoxy-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-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 290c4892-ae6f-471c-bf49-7fb3ed51b329
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[8,11,14-trihydroxy-3-[4-methoxy-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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4C(CC5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C4C(CC5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
InChI InChI=1S/C48H78O19/c1-22(50)28-12-15-48(56)46(28,6)20-29(51)43-45(5)13-11-27(16-26(45)10-14-47(43,48)55)63-34-17-30(57-7)40(23(2)60-34)65-35-18-31(58-8)41(24(3)61-35)66-36-19-32(59-9)42(25(4)62-36)67-44-39(54)38(53)37(52)33(21-49)64-44/h10,23-25,27-44,49,51-56H,11-21H2,1-9H3
InChI Key IYWXQTUFLGYSDC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 260.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[8,11,14-trihydroxy-3-[4-methoxy-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-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 + 0.8423 84.23%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8458 84.58%
OATP1B3 inhibitior + 0.8463 84.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9675 96.75%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.6626 66.26%
CYP3A4 substrate + 0.7356 73.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.9369 93.69%
CYP2C9 inhibition - 0.9196 91.96%
CYP2C19 inhibition - 0.9346 93.46%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.9146 91.46%
CYP2C8 inhibition + 0.5813 58.13%
CYP inhibitory promiscuity - 0.9496 94.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9067 90.67%
Skin irritation + 0.5349 53.49%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7672 76.72%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.8223 82.23%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8425 84.25%
Acute Oral Toxicity (c) I 0.4045 40.45%
Estrogen receptor binding + 0.8404 84.04%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding + 0.7799 77.99%
Aromatase binding + 0.6863 68.63%
PPAR gamma + 0.8247 82.47%
Honey bee toxicity - 0.6237 62.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.8970 89.70%

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 99.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.93% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.14% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.76% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.04% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.70% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 88.10% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.35% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.56% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.84% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.43% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.48% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.73% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.29% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.97% 95.56%
CHEMBL5028 O14672 ADAM10 81.96% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.43% 96.95%
CHEMBL4208 P20618 Proteasome component C5 81.40% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.03% 97.53%

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.
Adonis amurensis

Cross-Links

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PubChem 75076640
LOTUS LTS0032978
wikiData Q105123026