[5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate
| Internal ID | 9ef23038-e612-4137-82bd-6bb27b239679 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate |
| SMILES (Canonical) | CCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2CCC3(C4CCC5(C(CCC5C46C=CC3(C2)OO6)C(C)C=CC(C)C(C)C)C)C |
| SMILES (Isomeric) | CCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2CCC3(C4CCC5(C(CCC5C46C=CC3(C2)OO6)C(C)C=CC(C)C(C)C)C)C |
| InChI | InChI=1S/C39H56O6/c1-9-10-27-21-29(42-8)22-31(40)34(27)35(41)43-28-15-18-37(7)33-16-17-36(6)30(26(5)12-11-25(4)24(2)3)13-14-32(36)39(33)20-19-38(37,23-28)44-45-39/h11-12,19-22,24-26,28,30,32-33,40H,9-10,13-18,23H2,1-8H3 |
| InChI Key | VHFKNSGHCDZIJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H56O6 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 9.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0654ace0-8580-11ee-af31-171f72b28257.jpg "2D Structure of [5-(5,6-Dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6209 | 62.09% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.7893 | 78.93% |
| OATP1B3 inhibitior | + | 0.8610 | 86.10% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9938 | 99.38% |
| P-glycoprotein inhibitior | + | 0.8427 | 84.27% |
| P-glycoprotein substrate | + | 0.6348 | 63.48% |
| CYP3A4 substrate | + | 0.7312 | 73.12% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.6882 | 68.82% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.6862 | 68.62% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | - | 0.7128 | 71.28% |
| CYP2C8 inhibition | + | 0.7826 | 78.26% |
| CYP inhibitory promiscuity | - | 0.6437 | 64.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | - | 0.7264 | 72.64% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8238 | 82.38% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8204 | 82.04% |
| Acute Oral Toxicity (c) | III | 0.2921 | 29.21% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | + | 0.7653 | 76.53% |
| Thyroid receptor binding | + | 0.5786 | 57.86% |
| Glucocorticoid receptor binding | + | 0.7909 | 79.09% |
| Aromatase binding | + | 0.6624 | 66.24% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7271 | 72.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.00% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.14% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.12% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.43% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.41% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.53% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.77% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.30% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.74% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.15% | 99.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.32% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.16% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.94% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
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 | 163066944 |
| LOTUS | LTS0024015 |
| wikiData | Q105286394 |