6,10-Dimethyl-5-[4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
| Internal ID | 8ea10e85-432d-4a59-b55d-f53cf399f45c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | 6,10-dimethyl-5-[4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| SMILES (Canonical) | CC1CC1C=CC(C)C2CCC3C2(CCC4C35C=CC6(C4(CCC(C6)O)C)OO5)C |
| SMILES (Isomeric) | CC1CC1C=CC(C)C2CCC3C2(CCC4C35C=CC6(C4(CCC(C6)O)C)OO5)C |
| InChI | InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3 |
| InChI Key | ACIGRLRKXLVDFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O3 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6,10-Dimethyl-5-[4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f0d7a3b0-8365-11ee-bc72-b9bac61c79b3.jpg "2D Structure of 6,10-Dimethyl-5-[4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.5245 | 52.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4331 | 43.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8104 | 81.04% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6791 | 67.91% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5146 | 51.46% |
| CYP3A4 substrate | + | 0.7096 | 70.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.7990 | 79.90% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.8602 | 86.02% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.6447 | 64.47% |
| CYP2C8 inhibition | + | 0.4613 | 46.13% |
| CYP inhibitory promiscuity | - | 0.9518 | 95.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5490 | 54.90% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9659 | 96.59% |
| Skin irritation | - | 0.5970 | 59.70% |
| Skin corrosion | - | 0.8997 | 89.97% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7031 | 70.31% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6683 | 66.83% |
| skin sensitisation | - | 0.7443 | 74.43% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8639 | 86.39% |
| Acute Oral Toxicity (c) | III | 0.3406 | 34.06% |
| Estrogen receptor binding | + | 0.8526 | 85.26% |
| Androgen receptor binding | + | 0.7303 | 73.03% |
| Thyroid receptor binding | + | 0.6783 | 67.83% |
| Glucocorticoid receptor binding | + | 0.7539 | 75.39% |
| Aromatase binding | + | 0.6446 | 64.46% |
| PPAR gamma | + | 0.5623 | 56.23% |
| Honey bee toxicity | - | 0.6642 | 66.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8947 | 89.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.15% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.25% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.17% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.45% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.50% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.28% | 95.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.66% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL268 | P43235 | Cathepsin K | 81.15% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.85% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.24% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74429547 |
| LOTUS | LTS0034436 |
| wikiData | Q104909103 |