10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 108c3fae-aca1-4a57-a5a0-d547fe05ecde |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,18-21,23-24,28H,6,9-17H2,1-5H3 |
| InChI Key | NWIFOPPNZLOPFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a995e8c0-8562-11ee-a1b0-df5762ba6eb9.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhept-3-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7651 | 76.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5765 | 57.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7151 | 71.51% |
| OATP1B3 inhibitior | + | 0.9859 | 98.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | - | 0.5187 | 51.87% |
| P-glycoprotein substrate | - | 0.5972 | 59.72% |
| CYP3A4 substrate | + | 0.6049 | 60.49% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.7368 | 73.68% |
| CYP2C9 inhibition | - | 0.8403 | 84.03% |
| CYP2C19 inhibition | - | 0.7020 | 70.20% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.8779 | 87.79% |
| CYP2C8 inhibition | - | 0.6575 | 65.75% |
| CYP inhibitory promiscuity | + | 0.5224 | 52.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5524 | 55.24% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | + | 0.6127 | 61.27% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7669 | 76.69% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6037 | 60.37% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7916 | 79.16% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.8487 | 84.87% |
| Androgen receptor binding | + | 0.7361 | 73.61% |
| Thyroid receptor binding | + | 0.7036 | 70.36% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | - | 0.5675 | 56.75% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7561 | 75.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.74% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.13% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.00% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.20% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.85% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.39% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 83.15% | 96.85% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.82% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.38% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.26% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.93% | 97.47% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.05% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74051314 |
| LOTUS | LTS0276256 |
| wikiData | Q105186618 |