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1-[3-[5-[5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 1da0b9ba-a355-4a09-ac82-7d3e7c3dc19e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6CC=C5C4)O)C(=O)C)C)O)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6CC=C5C4)O)C(=O)C)C)O)C)C)C)O)OC)O
InChI InChI=1S/C42H68O14/c1-20(43)26-13-15-42(47)27-11-10-24-16-25(12-14-40(24,5)28(27)17-31(44)41(26,42)6)54-32-18-29(48-7)36(22(3)51-32)55-33-19-30(49-8)37(23(4)52-33)56-39-35(46)38(50-9)34(45)21(2)53-39/h10,21-23,25-39,44-47H,11-19H2,1-9H3
InChI Key YYCTZBHRECJQGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-[5-[5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-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 - 0.8780 87.80%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7049 70.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8898 88.98%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9573 95.73%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.7271 72.71%
CYP3A4 substrate + 0.7265 72.65%
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 + 0.5534 55.34%
CYP inhibitory promiscuity - 0.9301 93.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5360 53.60%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9190 91.90%
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 + 0.7186 71.86%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6926 69.26%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7343 73.43%
Acute Oral Toxicity (c) II 0.3246 32.46%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding - 0.5692 56.92%
Glucocorticoid receptor binding + 0.7484 74.84%
Aromatase binding + 0.7091 70.91%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5445 54.45%
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 97.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.97% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.59% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.39% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.14% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.41% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.46% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.31% 97.25%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.16% 92.94%
CHEMBL2581 P07339 Cathepsin D 81.80% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 80.84% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 80.71% 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.
Hoodia gordonii

Cross-Links

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PubChem 85067527
LOTUS LTS0244369
wikiData Q105368408