4,4,10,13,14-Pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 819e8178-f8d1-4444-9964-d3fa5a8dce9a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25H,9,11,13-14,16-19H2,1-8H3 |
| InChI Key | XKYJBQWATZUMSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O |
| Molecular Weight | 422.70 g/mol |
| Exact Mass | 422.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 8.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,4,10,13,14-Pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0cfb2600-87c9-11ee-ad13-0da7196326a4.jpg "2D Structure of 4,4,10,13,14-Pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7336 | 73.36% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein substrate | - | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.6699 | 66.99% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | + | 0.6133 | 61.33% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7084 | 70.84% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6767 | 67.67% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6002 | 60.02% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.7854 | 78.54% |
| Androgen receptor binding | + | 0.6988 | 69.88% |
| Thyroid receptor binding | + | 0.8364 | 83.64% |
| Glucocorticoid receptor binding | + | 0.7886 | 78.86% |
| Aromatase binding | + | 0.6751 | 67.51% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.76% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.12% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.04% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.34% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.16% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.30% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.97% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.87% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85448779 |
| LOTUS | LTS0149917 |
| wikiData | Q104201086 |