10-(5,6-Dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one
| Internal ID | 59231405-4c5f-4d9d-b3a0-61a3fbc251fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 10-(5,6-dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H60O7/c1-22(2)23(3)11-12-24(4)29-13-14-30-28-20-33-47(21-27(48)15-18-46(47,10)31(28)16-17-45(29,30)9)54-43-40(51)37-36-34(25(5)19-32(49)35(36)42(43)53-33)41-38(39(37)50)44(7,8)26(6)52-41/h11-12,19-20,22-24,26-27,29-31,33,48-50H,13-18,21H2,1-10H3 |
| InChI Key | NSJBXDFECXDHRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H60O7 |
| Molecular Weight | 737.00 g/mol |
| Exact Mass | 736.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 10.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-(5,6-Dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/b580d580-81fa-11ee-9b1a-9fcdc844a642.jpg "2D Structure of 10-(5,6-Dimethylhept-3-en-2-yl)-18,25,34-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1(34),2(22),5,24,26(30),31(35),32-heptaen-23-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.8330 | 83.30% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8214 | 82.14% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.7539 | 75.39% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein substrate | + | 0.6555 | 65.55% |
| CYP3A4 substrate | + | 0.7403 | 74.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.6314 | 63.14% |
| CYP2C9 inhibition | - | 0.7673 | 76.73% |
| CYP2C19 inhibition | - | 0.8160 | 81.60% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | + | 0.6254 | 62.54% |
| CYP2C8 inhibition | + | 0.7154 | 71.54% |
| CYP inhibitory promiscuity | - | 0.8057 | 80.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4583 | 45.83% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.6332 | 63.32% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7312 | 73.12% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5031 | 50.31% |
| skin sensitisation | - | 0.7829 | 78.29% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7748 | 77.48% |
| Acute Oral Toxicity (c) | I | 0.3969 | 39.69% |
| Estrogen receptor binding | + | 0.8517 | 85.17% |
| Androgen receptor binding | + | 0.7457 | 74.57% |
| Thyroid receptor binding | + | 0.5488 | 54.88% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.7825 | 78.25% |
| PPAR gamma | + | 0.7929 | 79.29% |
| Honey bee toxicity | - | 0.6838 | 68.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 99.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.69% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.09% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.89% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.13% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.62% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.19% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.87% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.18% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.90% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.31% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.15% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.52% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.18% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 89.49% | 80.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.87% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.72% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.89% | 90.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.61% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.51% | 99.18% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.47% | 93.18% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.20% | 97.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.06% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.31% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.22% | 100.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.04% | 96.12% |
| CHEMBL5028 | O14672 | ADAM10 | 83.17% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.56% | 94.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.19% | 93.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.30% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.02% | 98.75% |
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 | 162885231 |
| LOTUS | LTS0191029 |
| wikiData | Q104179964 |