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6-[[17-(5-Ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

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 3799503d-5b00-468c-892d-8bf40d5d5b04
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name 6-[[17-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O14/c1-8-22(17(2)3)25(42)15-18(4)26-29(44)30(45)27-23-10-9-20-16-21(11-13-40(20,6)24(23)12-14-41(26,27)7)53-39-34(49)32(47)35(36(55-39)37(50)51)54-38-33(48)31(46)28(43)19(5)52-38/h17-24,27-28,31-36,38-39,43-44,46-49H,8-16H2,1-7H3,(H,50,51)
InChI Key JYAYQHZAGJJALE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[17-(5-Ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8758 87.58%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.8297 82.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7326 73.26%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate + 0.5764 57.64%
CYP3A4 substrate + 0.7357 73.57%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.8916 89.16%
CYP3A4 inhibition - 0.6584 65.84%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.8562 85.62%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8685 86.85%
CYP2C8 inhibition + 0.6608 66.08%
CYP inhibitory promiscuity - 0.8333 83.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9126 91.26%
Skin irritation + 0.5376 53.76%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.7391 73.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6977 69.77%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8940 89.40%
Acute Oral Toxicity (c) III 0.4189 41.89%
Estrogen receptor binding + 0.8242 82.42%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5959 59.59%
Glucocorticoid receptor binding + 0.7209 72.09%
Aromatase binding + 0.6771 67.71%
PPAR gamma + 0.7230 72.30%
Honey bee toxicity - 0.6901 69.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9916 99.16%

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 97.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.10% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.34% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.81% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.53% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 88.52% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.84% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.40% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.75% 98.46%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.52% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.18% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.15% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 84.93% 98.10%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.64% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.16% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.20% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.72% 93.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.08% 95.71%
CHEMBL236 P41143 Delta opioid receptor 81.98% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.23% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.13% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.10% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75254174
LOTUS LTS0276222
wikiData Q105136896