2-[7,7,10b-trimethyl-8-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[f]chromen-3-yl]propan-2-ol
| Internal ID | aa115308-4a96-4abc-a2d0-bd28aa054be4 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 2-[7,7,10b-trimethyl-8-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[f]chromen-3-yl]propan-2-ol |
| SMILES (Canonical) | CC1(C(CCC2C1=CCC3C2(CCC(O3)C(C)(C)O)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C)C |
| SMILES (Isomeric) | CC1(C(CCC2C1=CCC3C2(CCC(O3)C(C)(C)O)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C)C |
| InChI | InChI=1S/C33H47NO2/c1-9-30(2,3)34-21-22(24-12-10-11-13-27(24)34)20-23-14-15-26-25(31(23,4)5)16-17-29-33(26,8)19-18-28(36-29)32(6,7)35/h9-13,16,21,23,26,28-29,35H,1,14-15,17-20H2,2-8H3 |
| InChI Key | BDIIYBDSOVLLMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H47NO2 |
| Molecular Weight | 489.70 g/mol |
| Exact Mass | 489.360679742 g/mol |
| Topological Polar Surface Area (TPSA) | 34.40 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[7,7,10b-trimethyl-8-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[f]chromen-3-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/85264660-8406-11ee-8277-1db9d8b219b5.jpg "2D Structure of 2-[7,7,10b-trimethyl-8-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[f]chromen-3-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | - | 0.6849 | 68.49% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.4392 | 43.92% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9907 | 99.07% |
| P-glycoprotein inhibitior | + | 0.8090 | 80.90% |
| P-glycoprotein substrate | - | 0.5119 | 51.19% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.7566 | 75.66% |
| CYP3A4 inhibition | + | 0.6181 | 61.81% |
| CYP2C9 inhibition | - | 0.7378 | 73.78% |
| CYP2C19 inhibition | - | 0.5827 | 58.27% |
| CYP2D6 inhibition | - | 0.7207 | 72.07% |
| CYP1A2 inhibition | - | 0.5545 | 55.45% |
| CYP2C8 inhibition | + | 0.6834 | 68.34% |
| CYP inhibitory promiscuity | + | 0.6464 | 64.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5751 | 57.51% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9480 | 94.80% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9427 | 94.27% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5941 | 59.41% |
| skin sensitisation | - | 0.7915 | 79.15% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | III | 0.6136 | 61.36% |
| Estrogen receptor binding | + | 0.8155 | 81.55% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.7542 | 75.42% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.8026 | 80.26% |
| PPAR gamma | + | 0.6235 | 62.35% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 98.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.96% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.37% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.21% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 86.33% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.18% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.64% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.19% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.12% | 97.33% |
| CHEMBL240 | Q12809 | HERG | 83.18% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.31% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.29% | 94.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.51% | 96.25% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.49% | 85.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.32% | 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 | 73024504 |
| LOTUS | LTS0147916 |
| wikiData | Q103816657 |