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2-[[17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 52197424-1315-45a5-8eee-18d146904cfa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
SMILES (Isomeric) CCC(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
InChI InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h9-10,20-21,24-33,36-39H,7-8,11-19H2,1-6H3
InChI Key ABBOQFMXJDJSAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O6
Molecular Weight 574.80 g/mol
Exact Mass 574.42333957 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8941 89.41%
Caco-2 - 0.8387 83.87%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7468 74.68%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.8152 81.52%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6803 68.03%
P-glycoprotein inhibitior + 0.6626 66.26%
P-glycoprotein substrate - 0.5348 53.48%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.7682 76.82%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8052 80.52%
CYP2C8 inhibition + 0.6177 61.77%
CYP inhibitory promiscuity - 0.7103 71.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6820 68.20%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.5678 56.78%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7348 73.48%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7956 79.56%
skin sensitisation - 0.8978 89.78%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9227 92.27%
Acute Oral Toxicity (c) III 0.6774 67.74%
Estrogen receptor binding + 0.7169 71.69%
Androgen receptor binding + 0.6798 67.98%
Thyroid receptor binding - 0.5854 58.54%
Glucocorticoid receptor binding + 0.5904 59.04%
Aromatase binding + 0.5616 56.16%
PPAR gamma + 0.5503 55.03%
Honey bee toxicity - 0.7200 72.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9772 97.72%

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 98.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.51% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.31% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.20% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.99% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.50% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.38% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.29% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.84% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.77% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.60% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.58% 92.62%
CHEMBL1871 P10275 Androgen Receptor 81.02% 96.43%
CHEMBL4072 P07858 Cathepsin B 80.27% 93.67%

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.
Paliurus hemsleyanus

Cross-Links

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PubChem 162871450
LOTUS LTS0022686
wikiData Q104908516