10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
| Internal ID | f555bc7b-8b5c-48e3-87e4-851421a3faba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O2/c1-16(2)6-7-17(3)20-8-9-21-19-15-24(28)23-14-18(27)10-12-26(23,5)22(19)11-13-25(20,21)4/h6-7,15-18,20-24,27-28H,8-14H2,1-5H3 |
| InChI Key | RIWBQNHUVYKGFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O2 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/893d39d0-854c-11ee-8e73-1b3d98393133.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5638 | 56.38% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7433 | 74.33% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.4513 | 45.13% |
| P-glycoprotein inhibitior | - | 0.6636 | 66.36% |
| P-glycoprotein substrate | - | 0.6601 | 66.01% |
| CYP3A4 substrate | + | 0.6375 | 63.75% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | - | 0.8355 | 83.55% |
| CYP inhibitory promiscuity | - | 0.6675 | 66.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | + | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3603 | 36.03% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5259 | 52.59% |
| skin sensitisation | + | 0.5268 | 52.68% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7998 | 79.98% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.7867 | 78.67% |
| Androgen receptor binding | - | 0.5195 | 51.95% |
| Thyroid receptor binding | + | 0.6909 | 69.09% |
| Glucocorticoid receptor binding | + | 0.7219 | 72.19% |
| Aromatase binding | - | 0.6883 | 68.83% |
| PPAR gamma | - | 0.6047 | 60.47% |
| Honey bee toxicity | - | 0.8229 | 82.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.95% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.87% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.83% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.16% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.58% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.50% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.02% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.85% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.00% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.53% | 96.38% |
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 | 74051733 |
| LOTUS | LTS0063238 |
| wikiData | Q105237207 |