6,10-Dimethyl-5-(5-propan-2-ylhept-5-en-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
| Internal ID | 1be0e148-1079-42c7-85a8-4efb441fcfd2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 6,10-dimethyl-5-(5-propan-2-ylhept-5-en-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h7,16-17,19-20,22-25,30H,8-15,18H2,1-6H3 |
| InChI Key | BGMWRNYOBDTZKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6,10-Dimethyl-5-(5-propan-2-ylhept-5-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/2023/11/46c83970-8533-11ee-8929-e5bc926ceb57.jpg "2D Structure of 6,10-Dimethyl-5-(5-propan-2-ylhept-5-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 | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5348 | 53.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7791 | 77.91% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9428 | 94.28% |
| P-glycoprotein inhibitior | + | 0.6092 | 60.92% |
| P-glycoprotein substrate | - | 0.5399 | 53.99% |
| CYP3A4 substrate | + | 0.6924 | 69.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.7050 | 70.50% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.8361 | 83.61% |
| CYP2C8 inhibition | - | 0.5954 | 59.54% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5981 | 59.81% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.6072 | 60.72% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5060 | 50.60% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8295 | 82.95% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6762 | 67.62% |
| skin sensitisation | - | 0.6567 | 65.67% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8075 | 80.75% |
| Acute Oral Toxicity (c) | I | 0.4077 | 40.77% |
| Estrogen receptor binding | + | 0.8722 | 87.22% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.7225 | 72.25% |
| Glucocorticoid receptor binding | + | 0.8325 | 83.25% |
| Aromatase binding | + | 0.6557 | 65.57% |
| PPAR gamma | + | 0.6601 | 66.01% |
| Honey bee toxicity | - | 0.7054 | 70.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9484 | 94.84% |
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 | 97.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.43% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.67% | 95.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.34% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.28% | 82.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.79% | 95.92% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.52% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.08% | 92.62% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.85% | 98.05% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.22% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.00% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.68% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.26% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.66% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.36% | 93.56% |
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 | 74051666 |
| LOTUS | LTS0047357 |
| wikiData | Q104935624 |