8,19-Bis(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
| Internal ID | 8fe4d218-7f92-4fec-9d16-21a6040bd0fc |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 8,19-bis(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O6/c1-25-13-5-3-7-15-28(18-10-12-20-38)36-33(41)23-30(24-34(36)42)26(2)14-6-4-8-16-27(17-9-11-19-37)35-31(39)21-29(25)22-32(35)40/h21-28,37-42H,3-20H2,1-2H3 |
| InChI Key | CGYZQENMSDXRIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O6 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 8,19-Bis(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/07f9ea40-86c1-11ee-bdf2-d345c1822105.jpg "2D Structure of 8,19-Bis(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9693 | 96.93% |
| Caco-2 | - | 0.7872 | 78.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6984 | 69.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.8905 | 89.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6433 | 64.33% |
| P-glycoprotein inhibitior | + | 0.7118 | 71.18% |
| P-glycoprotein substrate | - | 0.7448 | 74.48% |
| CYP3A4 substrate | - | 0.5100 | 51.00% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.6718 | 67.18% |
| CYP3A4 inhibition | + | 0.5953 | 59.53% |
| CYP2C9 inhibition | - | 0.8015 | 80.15% |
| CYP2C19 inhibition | - | 0.7600 | 76.00% |
| CYP2D6 inhibition | - | 0.8312 | 83.12% |
| CYP1A2 inhibition | + | 0.6007 | 60.07% |
| CYP2C8 inhibition | - | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.8528 | 85.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7444 | 74.44% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4029 | 40.29% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5765 | 57.65% |
| skin sensitisation | - | 0.8117 | 81.17% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8108 | 81.08% |
| Acute Oral Toxicity (c) | III | 0.7400 | 74.00% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.5660 | 56.60% |
| Aromatase binding | + | 0.5187 | 51.87% |
| PPAR gamma | + | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6951 | 69.51% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.39% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.02% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.24% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.83% | 97.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.29% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.31% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162960514 |
| LOTUS | LTS0137764 |
| wikiData | Q105102549 |