3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 36c6ad50-953a-4aa5-b195-f7ad1e2bbd17 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Delta-5-steroids |
| IUPAC Name | 3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-23,25H,9-11,13-18H2,1-8H3 |
| InChI Key | VTRXZBXHHPHXRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/60cba570-8533-11ee-b553-7380505dfd10.jpg "2D Structure of 3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6083 | 60.83% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5646 | 56.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9775 | 97.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.5532 | 55.32% |
| P-glycoprotein substrate | - | 0.7506 | 75.06% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.6184 | 61.84% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.8835 | 88.35% |
| CYP2C8 inhibition | - | 0.5891 | 58.91% |
| CYP inhibitory promiscuity | - | 0.7460 | 74.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | + | 0.6774 | 67.74% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4152 | 41.52% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6029 | 60.29% |
| skin sensitisation | + | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6867 | 68.67% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7534 | 75.34% |
| Thyroid receptor binding | + | 0.7648 | 76.48% |
| Glucocorticoid receptor binding | + | 0.8495 | 84.95% |
| Aromatase binding | + | 0.7877 | 78.77% |
| PPAR gamma | + | 0.6479 | 64.79% |
| Honey bee toxicity | - | 0.8033 | 80.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.20% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.98% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.99% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.32% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.93% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.39% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.02% | 95.72% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14780958 |
| LOTUS | LTS0227947 |
| wikiData | Q105292968 |