17-(5,6-dimethylhept-3-en-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
| Internal ID | 7ede71ac-2c20-4928-826b-ad4b5ce1c480 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O7/c1-15(2)16(3)6-7-17(4)18-8-9-19-20-10-23(32)27(34)12-22(31)21(30)11-26(27,14-29)28(20,35)24(33)13-25(18,19)5/h6-7,10,15-19,21-24,29-35H,8-9,11-14H2,1-5H3 |
| InChI Key | TYYKBVXEZLMISD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O7 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol](https://plantaedb.com/storage/docs/compounds/2023/11/b8e0aa30-85c8-11ee-ab0c-2180d990244d.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10-(hydroxymethyl)-13-methyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.7885 | 78.85% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8224 | 82.24% |
| OATP1B3 inhibitior | + | 0.8764 | 87.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6467 | 64.67% |
| BSEP inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein inhibitior | - | 0.6767 | 67.67% |
| P-glycoprotein substrate | + | 0.5720 | 57.20% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.9294 | 92.94% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.8855 | 88.55% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.9156 | 91.56% |
| CYP2C8 inhibition | - | 0.7495 | 74.95% |
| CYP inhibitory promiscuity | - | 0.8928 | 89.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7247 | 72.47% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | + | 0.4925 | 49.25% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6677 | 66.77% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5423 | 54.23% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7437 | 74.37% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | + | 0.7833 | 78.33% |
| Androgen receptor binding | + | 0.7201 | 72.01% |
| Thyroid receptor binding | + | 0.6255 | 62.55% |
| Glucocorticoid receptor binding | + | 0.6198 | 61.98% |
| Aromatase binding | + | 0.5814 | 58.14% |
| PPAR gamma | + | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.81% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.30% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.74% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.05% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.69% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.96% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.54% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.60% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.47% | 98.03% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.01% | 88.81% |
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 | 73801641 |
| LOTUS | LTS0100050 |
| wikiData | Q105267812 |