12-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one
| Internal ID | a06af1e7-cfa5-41d9-b969-22c7cd9e94da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 12-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CC(C4=C3C(=O)CC5C4(CCCC5(C)C)C)O)C)C)C |
| SMILES (Isomeric) | CC(C)C1CCC2C1(CCC3(C2(CC(C4=C3C(=O)CC5C4(CCCC5(C)C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-18(2)19-10-11-22-27(19,5)14-15-29(7)25-20(31)16-23-26(3,4)12-9-13-28(23,6)24(25)21(32)17-30(22,29)8/h18-19,21-23,32H,9-17H2,1-8H3 |
| InChI Key | VFQLUDGXKAFJHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 12-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/e6213770-8248-11ee-a52b-1732c63dd202.jpg "2D Structure of 12-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6559 | 65.59% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6904 | 69.04% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9785 | 97.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6818 | 68.18% |
| P-glycoprotein inhibitior | - | 0.5839 | 58.39% |
| P-glycoprotein substrate | - | 0.6781 | 67.81% |
| CYP3A4 substrate | + | 0.6423 | 64.23% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.8515 | 85.15% |
| CYP2C8 inhibition | - | 0.7074 | 70.74% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5109 | 51.09% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | + | 0.7309 | 73.09% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.5844 | 58.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5714 | 57.14% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5276 | 52.76% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7635 | 76.35% |
| Acute Oral Toxicity (c) | III | 0.8650 | 86.50% |
| Estrogen receptor binding | + | 0.7873 | 78.73% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | + | 0.8380 | 83.80% |
| Aromatase binding | + | 0.6879 | 68.79% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.6011 | 60.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.72% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.29% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.33% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.57% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.07% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.99% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.42% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.61% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.83% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.62% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.54% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.20% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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 | 75104602 |
| LOTUS | LTS0257547 |
| wikiData | Q105285516 |