Subhirsine
| Internal ID | 3cbb0a7e-a77b-44a6-ab4d-8fc9062154bc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1R,5S)-8-[(1S,5R)-3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40N2O9/c1-39-27-11-5-19(13-29(27)41-3)31(36)43-25-15-21-7-8-22(16-25)34(21)33(38)35-23-9-10-24(35)18-26(17-23)44-32(37)20-6-12-28(40-2)30(14-20)42-4/h5-6,11-14,21-26H,7-10,15-18H2,1-4H3/t21-,22+,23-,24+,25?,26? |
| InChI Key | JAXWQXGHHUWAKY-ICFBRBJFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H40N2O9 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.27338086 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 85412-77-7 |
| DTXSID401345762 |
| STL565423 |
| AKOS030502228 |
| AKOS037623527 |
| carbonylbis[(1R,5S)-8-azabicyclo[3.2.1]octane-8,3-diyl] bis(3,4-dimethoxybenzoate) |
| (1R,1'R,3S,3'S,5S,5'S)-8,8'-carbonylbis(8-azabicyclo[3.2.1]octane-8,3-diyl) bis(3,4-dimethoxybenzoate) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9337 | 93.37% |
| Caco-2 | - | 0.7821 | 78.21% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7283 | 72.83% |
| OATP2B1 inhibitior | - | 0.7106 | 71.06% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.8716 | 87.16% |
| P-glycoprotein inhibitior | + | 0.8797 | 87.97% |
| P-glycoprotein substrate | - | 0.5466 | 54.66% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.7737 | 77.37% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.6507 | 65.07% |
| CYP2C19 inhibition | - | 0.5964 | 59.64% |
| CYP2D6 inhibition | - | 0.8579 | 85.79% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | + | 0.4519 | 45.19% |
| CYP inhibitory promiscuity | - | 0.7919 | 79.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5964 | 59.64% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.8272 | 82.72% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7783 | 77.83% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.9184 | 91.84% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5335 | 53.35% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.8011 | 80.11% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.7508 | 75.08% |
| Aromatase binding | + | 0.6556 | 65.56% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7166 | 71.66% |
| Fish aquatic toxicity | + | 0.9018 | 90.18% |
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 | 96.16% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.51% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.18% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.03% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.96% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.84% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.32% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.30% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.69% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.14% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.86% | 90.24% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.93% | 94.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.34% | 98.95% |
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.
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| There are no matching plants. |
| PubChem | 15385407 |
| LOTUS | LTS0108022 |
| wikiData | Q105124137 |