10,13-Dimethyl-17-(6-methylheptan-2-yl)-4-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 35c0c1b3-b6b8-4d63-8992-6f649b473a43 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-4-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-19,21-22,24-26,29H,4,7-10,12-17H2,1-3,5-6H3 |
| InChI Key | DQZXJJBRXCUVKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methylheptan-2-yl)-4-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/73d763c0-876b-11ee-bf17-89d4e3eb97e0.jpg "2D Structure of 10,13-Dimethyl-17-(6-methylheptan-2-yl)-4-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6164 | 61.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6439 | 64.39% |
| P-glycoprotein inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein substrate | + | 0.6900 | 69.00% |
| CYP3A4 substrate | + | 0.7052 | 70.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | - | 0.6400 | 64.00% |
| CYP inhibitory promiscuity | - | 0.7021 | 70.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3827 | 38.27% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5794 | 57.94% |
| skin sensitisation | + | 0.6283 | 62.83% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8467 | 84.67% |
| Acute Oral Toxicity (c) | I | 0.7707 | 77.07% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.7520 | 75.20% |
| Thyroid receptor binding | + | 0.6660 | 66.60% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | - | 0.5439 | 54.39% |
| PPAR gamma | - | 0.4846 | 48.46% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 96.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.26% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.02% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.80% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.40% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.21% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.59% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.36% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.18% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.17% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.78% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.45% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.21% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.31% | 98.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.39% | 90.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.90% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.71% | 97.29% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.20% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162881532 |
| LOTUS | LTS0127086 |
| wikiData | Q103818652 |