Convolvidine
| Internal ID | 84c05275-801f-4198-8731-2a8723e57dec |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [8-[2-[3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3CCN4C5CCC4CC(C5)OC(=O)C6=CC(=C(C=C6)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3CCN4C5CCC4CC(C5)OC(=O)C6=CC(=C(C=C6)OC)OC)OC |
| InChI | InChI=1S/C34H44N2O8/c1-39-29-11-5-21(15-31(29)41-3)33(37)43-27-17-23-7-8-24(18-27)35(23)13-14-36-25-9-10-26(36)20-28(19-25)44-34(38)22-6-12-30(40-2)32(16-22)42-4/h5-6,11-12,15-16,23-28H,7-10,13-14,17-20H2,1-4H3 |
| InChI Key | KOCZJZLYLZKBJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44N2O8 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.30976637 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| 50656-81-0 |
| DTXSID601345849 |
| [8-[2-[3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7907 | 79.07% |
| Caco-2 | - | 0.7866 | 78.66% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7993 | 79.93% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.8866 | 88.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8895 | 88.95% |
| P-glycoprotein inhibitior | + | 0.8611 | 86.11% |
| P-glycoprotein substrate | + | 0.7291 | 72.91% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5106 | 51.06% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.6741 | 67.41% |
| CYP2C19 inhibition | - | 0.5791 | 57.91% |
| CYP2D6 inhibition | - | 0.7391 | 73.91% |
| CYP1A2 inhibition | - | 0.8656 | 86.56% |
| CYP2C8 inhibition | - | 0.5772 | 57.72% |
| CYP inhibitory promiscuity | - | 0.7988 | 79.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5988 | 59.88% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.8381 | 83.81% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7327 | 73.27% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.9218 | 92.18% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8192 | 81.92% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.6692 | 66.92% |
| Thyroid receptor binding | + | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.7129 | 71.29% |
| Aromatase binding | + | 0.5912 | 59.12% |
| PPAR gamma | + | 0.6798 | 67.98% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6418 | 64.18% |
| Fish aquatic toxicity | + | 0.8650 | 86.50% |
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 | 98.47% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.26% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.45% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.05% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.96% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.92% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.79% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.33% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.78% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.62% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.45% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 4639600 |
| LOTUS | LTS0000596 |
| wikiData | Q104397424 |