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(2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

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 5d8a8ee7-e317-42fa-b36a-86fa882c3331
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H33NO6/c20-11-13-16(22)17(23)15(19-13)14(21)7-2-1-5-12-6-3-8-18(25-12)9-4-10-24-18/h12-17,19-23H,1-11H2/t12?,13-,14-,15-,16-,17-,18?/m1/s1
InChI Key DCEQEWFABGFSHE-HUJYPYJOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C18H33NO6
Molecular Weight 359.50 g/mol
Exact Mass 359.23078777 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R,5R)-2-[(1R)-5-(1,6-dioxaspiro[4.5]decan-7-yl)-1-hydroxypentyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8143 81.43%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4513 45.13%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9358 93.58%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9344 93.44%
P-glycoprotein inhibitior - 0.8679 86.79%
P-glycoprotein substrate - 0.5055 50.55%
CYP3A4 substrate + 0.6097 60.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6582 65.82%
CYP3A4 inhibition - 0.9959 99.59%
CYP2C9 inhibition - 0.9626 96.26%
CYP2C19 inhibition - 0.9541 95.41%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.9331 93.31%
CYP2C8 inhibition - 0.6482 64.82%
CYP inhibitory promiscuity - 0.9894 98.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6671 66.71%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9551 95.51%
Skin irritation - 0.7760 77.60%
Skin corrosion - 0.9138 91.38%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6526 65.26%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7169 71.69%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5794 57.94%
Acute Oral Toxicity (c) III 0.5037 50.37%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5664 56.64%
Thyroid receptor binding + 0.6011 60.11%
Glucocorticoid receptor binding - 0.4857 48.57%
Aromatase binding + 0.6377 63.77%
PPAR gamma - 0.5063 50.63%
Honey bee toxicity - 0.8359 83.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7955 79.55%
Fish aquatic toxicity - 0.9675 96.75%

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 96.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.74% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.62% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 93.12% 97.79%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.99% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.33% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.24% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 88.57% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.85% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.70% 89.67%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.62% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.57% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.98% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.26% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.97% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.94% 88.56%
CHEMBL237 P41145 Kappa opioid receptor 83.86% 98.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.35% 98.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.80% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.44% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.37% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.21% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.12% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.06% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.96% 93.04%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.53% 96.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.63% 100.00%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.19% 100.00%

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.
Broussonetia kazinoki

Cross-Links

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PubChem 102120240
LOTUS LTS0253346
wikiData Q104975228