(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
| Internal ID | ba09ad79-7d02-4867-b363-8d29a3c82433 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52Cl2O6/c1-4-6-10-22-13-9-15-27(37)21-33(43-3)25-18-31(41)35(32(42)19-25)23(11-7-5-2)12-8-14-26(36)20-28(38)24-16-29(39)34(22)30(40)17-24/h16-19,22-23,26-28,33,38-42H,4-15,20-21H2,1-3H3/t22-,23-,26+,27+,28+,33+/m0/s1 |
| InChI Key | DGYVKJRGCRBJLQ-YVGGKYLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52Cl2O6 |
| Molecular Weight | 639.70 g/mol |
| Exact Mass | 638.3140948 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 9.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/aba31d00-8310-11ee-a418-69ec4bdc9892.jpg "2D Structure of (2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.7977 | 79.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6541 | 65.41% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.8903 | 89.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9061 | 90.61% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | - | 0.5227 | 52.27% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.6697 | 66.97% |
| CYP3A4 inhibition | - | 0.5799 | 57.99% |
| CYP2C9 inhibition | - | 0.5891 | 58.91% |
| CYP2C19 inhibition | - | 0.5694 | 56.94% |
| CYP2D6 inhibition | - | 0.7622 | 76.22% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | + | 0.5572 | 55.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6999 | 69.99% |
| Carcinogenicity (trinary) | Non-required | 0.7314 | 73.14% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.8808 | 88.08% |
| Ames mutagenesis | - | 0.5428 | 54.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8422 | 84.22% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5340 | 53.40% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5752 | 57.52% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6350 | 63.50% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.5780 | 57.80% |
| Glucocorticoid receptor binding | + | 0.7094 | 70.94% |
| Aromatase binding | + | 0.6048 | 60.48% |
| PPAR gamma | + | 0.6302 | 63.02% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6832 | 68.32% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.91% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.00% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.73% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.54% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.78% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.28% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.24% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.13% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.37% | 100.00% |
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 | 14841694 |
| LOTUS | LTS0140745 |
| wikiData | Q104979631 |