Ghhwiujhexdoeu-souvjxgzsa-

Details

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Internal ID d8203b89-6da2-4f9f-a387-e4bdc44938a1
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name methyl (1S,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILES (Canonical) COC1=C(C=CC(=C1)CCC(=O)OC2CC3C(CCN3C2)C(=O)OC)O
SMILES (Isomeric) COC1=C(C=CC(=C1)CCC(=O)O[C@H]2C[C@@H]3[C@H](CCN3C2)C(=O)OC)O
InChI InChI=1S/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14-,15+/m0/s1
InChI Key GHHWIUJHEXDOEU-SOUVJXGZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H25NO6
Molecular Weight 363.40 g/mol
Exact Mass 363.16818752 g/mol
Topological Polar Surface Area (TPSA) 85.30 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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InChI=1/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14-,15+/m0/s1

2D Structure

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2D Structure of Ghhwiujhexdoeu-souvjxgzsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8718 87.18%
Caco-2 - 0.5461 54.61%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8569 85.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8868 88.68%
P-glycoprotein inhibitior - 0.7193 71.93%
P-glycoprotein substrate + 0.7768 77.68%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5675 56.75%
CYP3A4 inhibition - 0.7710 77.10%
CYP2C9 inhibition - 0.8826 88.26%
CYP2C19 inhibition - 0.7060 70.60%
CYP2D6 inhibition - 0.7022 70.22%
CYP1A2 inhibition - 0.6527 65.27%
CYP2C8 inhibition + 0.6393 63.93%
CYP inhibitory promiscuity - 0.8117 81.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6062 60.62%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9313 93.13%
Skin irritation - 0.8085 80.85%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3987 39.87%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8859 88.59%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7479 74.79%
Acute Oral Toxicity (c) III 0.6537 65.37%
Estrogen receptor binding + 0.5854 58.54%
Androgen receptor binding + 0.6608 66.08%
Thyroid receptor binding - 0.5649 56.49%
Glucocorticoid receptor binding + 0.6593 65.93%
Aromatase binding - 0.6914 69.14%
PPAR gamma - 0.7255 72.55%
Honey bee toxicity - 0.8733 87.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5149 51.49%
Fish aquatic toxicity - 0.4456 44.56%

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 99.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.49% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.49% 95.17%
CHEMBL2581 P07339 Cathepsin D 94.00% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.93% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.98% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.50% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.72% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.49% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.63% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.72% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.69% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.56% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.44% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.26% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.02% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.95% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.60% 100.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.08% 91.79%

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.
Amphorogyne spicata

Cross-Links

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PubChem 10690078
LOTUS LTS0200293
wikiData Q105008536