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2-[[10,17-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-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 7185b298-e92e-4d62-9132-711246ade714
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[10,17-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H53NO6/c1-18-5-10-26(34-16-18)19(2)32(3)14-12-23-22-7-6-20-15-21(11-13-33(20,4)25(22)9-8-24(23)32)39-31-30(38)29(37)28(36)27(17-35)40-31/h6,8,18-19,21-23,25-31,34-38H,5,7,9-17H2,1-4H3
InChI Key KNXGEKKAEUDGMU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H53NO6
Molecular Weight 559.80 g/mol
Exact Mass 559.38728841 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10,17-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-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 + 0.7017 70.17%
Caco-2 - 0.8299 82.99%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4877 48.77%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8493 84.93%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5671 56.71%
P-glycoprotein inhibitior + 0.6118 61.18%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7002 70.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7713 77.13%
CYP3A4 inhibition - 0.9731 97.31%
CYP2C9 inhibition - 0.9259 92.59%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.9171 91.71%
CYP2C8 inhibition + 0.7037 70.37%
CYP inhibitory promiscuity - 0.9329 93.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5129 51.29%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9490 94.90%
Skin irritation - 0.6469 64.69%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.7324 73.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8564 85.64%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8192 81.92%
Acute Oral Toxicity (c) III 0.6951 69.51%
Estrogen receptor binding + 0.6466 64.66%
Androgen receptor binding + 0.7154 71.54%
Thyroid receptor binding - 0.5414 54.14%
Glucocorticoid receptor binding + 0.5549 55.49%
Aromatase binding + 0.6076 60.76%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.6826 68.26%

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 99.16% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.42% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.23% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.08% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.57% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.73% 94.75%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL4072 P07858 Cathepsin B 92.91% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.61% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 91.54% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.40% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.01% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.63% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 88.44% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.10% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.14% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 83.60% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.38% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.46% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.88% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.77% 89.00%

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.
Veratrum album

Cross-Links

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PubChem 163006471
LOTUS LTS0147695
wikiData Q105143652