10-(hydroxymethyl)-13-methyl-17-(6-methylhept-3-en-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
| Internal ID | 15f95b1b-4e55-4216-a6ab-b9f170c7293e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10-(hydroxymethyl)-13-methyl-17-(6-methylhept-3-en-2-yl)-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/C27H44O7/c1-15(2)6-5-7-16(3)17-8-9-18-19-10-22(31)26(33)12-21(30)20(29)11-25(26,14-28)27(19,34)23(32)13-24(17,18)4/h5,7,10,15-18,20-23,28-34H,6,8-9,11-14H2,1-4H3 |
| InChI Key | KTHUUFNXXMIJOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O7 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-(hydroxymethyl)-13-methyl-17-(6-methylhept-3-en-2-yl)-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/fe7d1da0-8562-11ee-bb23-2768e12d9ff4.jpg "2D Structure of 10-(hydroxymethyl)-13-methyl-17-(6-methylhept-3-en-2-yl)-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 | - | 0.7609 | 76.09% |
| Blood Brain Barrier | + | 0.7885 | 78.85% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8183 | 81.83% |
| OATP1B3 inhibitior | + | 0.8764 | 87.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6467 | 64.67% |
| BSEP inhibitior | - | 0.4547 | 45.47% |
| P-glycoprotein inhibitior | - | 0.6805 | 68.05% |
| P-glycoprotein substrate | + | 0.5818 | 58.18% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| 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 | - | 0.7315 | 73.15% |
| 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 | - | 0.9525 | 95.25% |
| 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 | + | 0.7581 | 75.81% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6048 | 60.48% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7851 | 78.51% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | + | 0.8238 | 82.38% |
| Androgen receptor binding | + | 0.7175 | 71.75% |
| Thyroid receptor binding | + | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.6926 | 69.26% |
| Aromatase binding | + | 0.6530 | 65.30% |
| PPAR gamma | - | 0.4832 | 48.32% |
| Honey bee toxicity | - | 0.8654 | 86.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 | 96.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.84% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.70% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.15% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.56% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.60% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.56% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.38% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.35% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.01% | 85.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.68% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.45% | 100.00% |
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 | 73801640 |
| LOTUS | LTS0076353 |
| wikiData | Q105145797 |