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6-[[17-[1-(4,5-dihydroxy-6-methyloxan-2-yl)oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one

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 28a5ca99-fd99-4b9d-9815-c0c2b3b5556b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 6-[[17-[1-(4,5-dihydroxy-6-methyloxan-2-yl)oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O8/c1-18-15-19(2)39-31(29(18)36)42-23-9-12-32(5)22(16-23)7-8-24-25(32)10-13-33(6)26(24)11-14-34(33,38)21(4)41-28-17-27(35)30(37)20(3)40-28/h7,15,19-21,23-28,30-31,35,37-38H,8-14,16-17H2,1-6H3
InChI Key XIMAAGFAVBUHJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O8
Molecular Weight 588.80 g/mol
Exact Mass 588.36621861 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[17-[1-(4,5-dihydroxy-6-methyloxan-2-yl)oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9563 95.63%
Caco-2 - 0.8285 82.85%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7904 79.04%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.8510 85.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.6531 65.31%
P-glycoprotein inhibitior + 0.7358 73.58%
P-glycoprotein substrate + 0.6944 69.44%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8887 88.87%
CYP3A4 inhibition - 0.8954 89.54%
CYP2C9 inhibition - 0.9200 92.00%
CYP2C19 inhibition - 0.9167 91.67%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8033 80.33%
CYP2C8 inhibition + 0.5842 58.42%
CYP inhibitory promiscuity - 0.9648 96.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5275 52.75%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9406 94.06%
Skin irritation + 0.6504 65.04%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6468 64.68%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5302 53.02%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6104 61.04%
Acute Oral Toxicity (c) IV 0.3059 30.59%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.7767 77.67%
Thyroid receptor binding - 0.5263 52.63%
Glucocorticoid receptor binding + 0.6903 69.03%
Aromatase binding + 0.7103 71.03%
PPAR gamma + 0.5825 58.25%
Honey bee toxicity - 0.7256 72.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9758 97.58%

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 96.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.44% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 93.21% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.23% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.17% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.48% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.42% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.58% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.15% 94.75%
CHEMBL2581 P07339 Cathepsin D 88.87% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.35% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.64% 90.71%
CHEMBL1871 P10275 Androgen Receptor 87.58% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.80% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.10% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.94% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.49% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.87% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.65% 86.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.31% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.80% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.14% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 82.06% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.69% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.50% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 80.02% 92.50%

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.
Periploca sepium

Cross-Links

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PubChem 163047191
LOTUS LTS0122999
wikiData Q105328574