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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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-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 e4dc4c79-b43e-4828-ac22-fd728ca24550
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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62O14/c1-7-21(17(2)3)24(41)14-18(4)26-29(44)30(45)27-22-9-8-19-15-20(10-12-39(19,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50)53-37-31(46)28(43)25(42)16-51-37/h17-23,25,27-28,31-35,37-38,42-44,46-48H,7-16H2,1-6H3,(H,49,50)
InChI Key HKRRSAXEEWJIKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62O14
Molecular Weight 766.90 g/mol
Exact Mass 766.41395665 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.65
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]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-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 + 0.9137 91.37%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8350 83.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8293 82.93%
OATP1B3 inhibitior + 0.8805 88.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.7773 77.73%
P-glycoprotein inhibitior + 0.7275 72.75%
P-glycoprotein substrate + 0.5991 59.91%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.8916 89.16%
CYP3A4 inhibition - 0.7289 72.89%
CYP2C9 inhibition - 0.7848 78.48%
CYP2C19 inhibition - 0.9018 90.18%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition + 0.6873 68.73%
CYP inhibitory promiscuity - 0.9081 90.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6380 63.80%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9124 91.24%
Skin irritation + 0.5619 56.19%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6835 68.35%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5706 57.06%
skin sensitisation - 0.9000 90.00%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9138 91.38%
Acute Oral Toxicity (c) III 0.5385 53.85%
Estrogen receptor binding + 0.8360 83.60%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding - 0.6015 60.15%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.6676 66.76%
PPAR gamma + 0.7082 70.82%
Honey bee toxicity - 0.7004 70.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9877 98.77%

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 98.40% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.56% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.20% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.03% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.12% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.88% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.03% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.52% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.95% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.54% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.76% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.25% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.54% 82.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.07% 92.78%
CHEMBL1937 Q92769 Histone deacetylase 2 82.62% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.29% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 81.80% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.61% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.58% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.26% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.94% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.90% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.79% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.10% 93.56%

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 75254173
LOTUS LTS0048262
wikiData Q105029925