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(4'R,6R,6'S,7S,8R,8aS)-6'-[(2R)-2-hydroxypentan-2-yl]-4',8-dimethylspiro[1,2,3,5,7,8a-hexahydroindolizine-6,2'-oxane]-7,8-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 a3dd7581-1eaf-463c-b1db-a81e92fa4bc3
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (4'R,6R,6'S,7S,8R,8aS)-6'-[(2R)-2-hydroxypentan-2-yl]-4',8-dimethylspiro[1,2,3,5,7,8a-hexahydroindolizine-6,2'-oxane]-7,8-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H35NO4/c1-5-8-17(3,22)15-10-13(2)11-19(24-15)12-20-9-6-7-14(20)18(4,23)16(19)21/h13-16,21-23H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19-/m1/s1
InChI Key TVKRNRXCYDYICD-HHWBLVPJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H35NO4
Molecular Weight 341.50 g/mol
Exact Mass 341.25660860 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4'R,6R,6'S,7S,8R,8aS)-6'-[(2R)-2-hydroxypentan-2-yl]-4',8-dimethylspiro[1,2,3,5,7,8a-hexahydroindolizine-6,2'-oxane]-7,8-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8099 80.99%
Caco-2 + 0.5658 56.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6526 65.26%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8850 88.50%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8017 80.17%
P-glycoprotein inhibitior - 0.9216 92.16%
P-glycoprotein substrate - 0.5433 54.33%
CYP3A4 substrate + 0.6249 62.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4573 45.73%
CYP3A4 inhibition - 0.9239 92.39%
CYP2C9 inhibition - 0.9423 94.23%
CYP2C19 inhibition - 0.9180 91.80%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition - 0.9592 95.92%
CYP2C8 inhibition - 0.6107 61.07%
CYP inhibitory promiscuity - 0.9862 98.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5070 50.70%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9327 93.27%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6086 60.86%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.4811 48.11%
Acute Oral Toxicity (c) III 0.4158 41.58%
Estrogen receptor binding + 0.7703 77.03%
Androgen receptor binding + 0.5404 54.04%
Thyroid receptor binding + 0.7374 73.74%
Glucocorticoid receptor binding + 0.5702 57.02%
Aromatase binding + 0.5838 58.38%
PPAR gamma - 0.6801 68.01%
Honey bee toxicity - 0.8882 88.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.5744 57.44%

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 99.89% 97.25%
CHEMBL206 P03372 Estrogen receptor alpha 96.11% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.44% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.92% 96.61%
CHEMBL2581 P07339 Cathepsin D 90.34% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.18% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.92% 91.03%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.41% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 88.15% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.23% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.12% 97.14%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.28% 87.16%
CHEMBL4072 P07858 Cathepsin B 86.26% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.16% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 85.57% 95.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.01% 93.56%
CHEMBL1871 P10275 Androgen Receptor 84.63% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.56% 90.24%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.19% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.53% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.38% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.67% 96.77%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.58% 95.34%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.20% 99.29%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.19% 95.36%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.02% 93.04%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.65% 99.18%
CHEMBL226 P30542 Adenosine A1 receptor 80.53% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 80.09% 97.79%

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 162915644
LOTUS LTS0133890
wikiData Q105265372