Convolamine

Details

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Internal ID b0dd90c8-6d8c-43e4-a67f-f5278de736af
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
IUPAC Name (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
SMILES (Canonical) CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC
SMILES (Isomeric) CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC
InChI InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3
InChI Key AEFPCFUCFQBXDQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H23NO4
Molecular Weight 305.40 g/mol
Exact Mass 305.16270821 g/mol
Topological Polar Surface Area (TPSA) 48.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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500-56-1
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,4-dimethoxybenzoate
Convolvamine
C10854
AC1L9JO6
CTK4J2017
CHEBI:3868
DTXSID50329455
AKOS040734831
AG-F-67775
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Convolamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9425 94.25%
Caco-2 + 0.8203 82.03%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5238 52.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9471 94.71%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7200 72.00%
P-glycoprotein inhibitior - 0.9166 91.66%
P-glycoprotein substrate + 0.6256 62.56%
CYP3A4 substrate + 0.6119 61.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5106 51.06%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition + 0.9038 90.38%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition - 0.7059 70.59%
CYP inhibitory promiscuity - 0.8682 86.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8663 86.63%
Skin irritation - 0.8136 81.36%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8372 83.72%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.9067 90.67%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7470 74.70%
Acute Oral Toxicity (c) III 0.6744 67.44%
Estrogen receptor binding - 0.7852 78.52%
Androgen receptor binding - 0.7775 77.75%
Thyroid receptor binding - 0.5399 53.99%
Glucocorticoid receptor binding - 0.6368 63.68%
Aromatase binding - 0.5155 51.55%
PPAR gamma - 0.6844 68.44%
Honey bee toxicity - 0.9440 94.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7018 70.18%
Fish aquatic toxicity + 0.8902 89.02%

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 97.86% 96.09%
CHEMBL2535 P11166 Glucose transporter 92.71% 98.75%
CHEMBL4208 P20618 Proteasome component C5 92.71% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.75% 95.89%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 90.79% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.99% 91.19%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.92% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.71% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.44% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.94% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.30% 97.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.25% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.05% 96.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.50% 93.99%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.51% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.40% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.29% 97.09%

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.
Convolvulus krauseanus
Erythroxylum monogynum
Erythroxylum zambesiacum

Cross-Links

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PubChem 420422
LOTUS LTS0273962
wikiData Q27106222