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2-[2-[1-(3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-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 ff9448e8-2c9a-4251-9289-b0a6c4743340
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H51NO7/c1-16-11-26(40-32-31(39)30(38)29(37)27(15-35)41-32)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(36)9-10-33(19,4)25(23)13-24(22)17(21)2/h5,13,16,18,20,22-23,25-32,34-39H,6-12,14-15H2,1-4H3
InChI Key LLORXPNOXSZFTM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H51NO7
Molecular Weight 573.80 g/mol
Exact Mass 573.36655297 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[1-(3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-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 + 0.5534 55.34%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5222 52.22%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6022 60.22%
P-glycoprotein inhibitior + 0.6146 61.46%
P-glycoprotein substrate + 0.6071 60.71%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7882 78.82%
CYP3A4 inhibition - 0.9742 97.42%
CYP2C9 inhibition - 0.9271 92.71%
CYP2C19 inhibition - 0.8972 89.72%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.9187 91.87%
CYP2C8 inhibition + 0.7332 73.32%
CYP inhibitory promiscuity - 0.9077 90.77%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5238 52.38%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9512 95.12%
Skin irritation - 0.6572 65.72%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.7824 78.24%
Human Ether-a-go-go-Related Gene inhibition + 0.9002 90.02%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.7603 76.03%
skin sensitisation - 0.8573 85.73%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9265 92.65%
Acute Oral Toxicity (c) III 0.6641 66.41%
Estrogen receptor binding + 0.7229 72.29%
Androgen receptor binding + 0.7004 70.04%
Thyroid receptor binding - 0.5100 51.00%
Glucocorticoid receptor binding + 0.5958 59.58%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.5932 59.32%
Honey bee toxicity - 0.6459 64.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.6724 67.24%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.93% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.35% 95.93%
CHEMBL4072 P07858 Cathepsin B 92.68% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.90% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.84% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.28% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 89.18% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.09% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.43% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.80% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.66% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.54% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.42% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.01% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.92% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.40% 95.58%

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 162956141
LOTUS LTS0038205
wikiData Q105153606