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2-[[10-(hydroxymethyl)-17-(6-hydroxy-6-methylheptan-2-yl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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 daffca14-7748-41d0-a046-44434670c10a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2-[[10-(hydroxymethyl)-17-(6-hydroxy-6-methylheptan-2-yl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O7/c1-19(6-5-13-30(2,3)37)23-9-10-24-22-8-7-20-16-21(39-29-28(36)27(35)26(34)17-38-29)11-15-32(20,18-33)25(22)12-14-31(23,24)4/h7,19,21-29,33-37H,5-6,8-18H2,1-4H3
InChI Key KSIDIMYRJYKELS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O7
Molecular Weight 550.80 g/mol
Exact Mass 550.38695406 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10-(hydroxymethyl)-17-(6-hydroxy-6-methylheptan-2-yl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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 + 0.7987 79.87%
Caco-2 - 0.8239 82.39%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7597 75.97%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8872 88.72%
OATP1B3 inhibitior - 0.2190 21.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5753 57.53%
P-glycoprotein inhibitior + 0.5852 58.52%
P-glycoprotein substrate + 0.6663 66.63%
CYP3A4 substrate + 0.7502 75.02%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9275 92.75%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8660 86.60%
CYP2C8 inhibition + 0.6451 64.51%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6739 67.39%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.5940 59.40%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.7278 72.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6929 69.29%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6672 66.72%
skin sensitisation - 0.8964 89.64%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9154 91.54%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.7396 73.96%
Androgen receptor binding + 0.7207 72.07%
Thyroid receptor binding - 0.5588 55.88%
Glucocorticoid receptor binding + 0.6314 63.14%
Aromatase binding + 0.6054 60.54%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7532 75.32%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9368 93.68%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.69% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.81% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.66% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.84% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.56% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 89.06% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 88.96% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.55% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.42% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.35% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.29% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.70% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.20% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 82.96% 98.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.94% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.81% 96.90%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.69% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.57% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.48% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.94% 100.00%
CHEMBL5028 O14672 ADAM10 81.86% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.33% 89.62%

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.
There are no matching plants.

Cross-Links

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PubChem 73837862
LOTUS LTS0256878
wikiData Q105145421