15-Hydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 86ed0818-eed1-4b79-976a-ccd738798b2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 15-hydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-24,26,31,33H,8,10,12,14-18H2,1-7H3 |
| InChI Key | PBRWVXAYDRQRGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/197ec8b0-8203-11ee-9550-87b6ae9c9d02.jpg "2D Structure of 15-Hydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6278 | 62.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.9715 | 97.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6962 | 69.62% |
| BSEP inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | + | 0.5838 | 58.38% |
| P-glycoprotein substrate | + | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.6730 | 67.30% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.8578 | 85.78% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.9132 | 91.32% |
| CYP2C8 inhibition | - | 0.5940 | 59.40% |
| CYP inhibitory promiscuity | - | 0.7151 | 71.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9644 | 96.44% |
| Skin irritation | + | 0.5613 | 56.13% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7322 | 73.22% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.8281 | 82.81% |
| skin sensitisation | - | 0.7456 | 74.56% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6550 | 65.50% |
| Acute Oral Toxicity (c) | III | 0.8538 | 85.38% |
| Estrogen receptor binding | + | 0.7248 | 72.48% |
| Androgen receptor binding | + | 0.6879 | 68.79% |
| Thyroid receptor binding | + | 0.7280 | 72.80% |
| Glucocorticoid receptor binding | + | 0.8348 | 83.48% |
| Aromatase binding | + | 0.7476 | 74.76% |
| PPAR gamma | + | 0.6128 | 61.28% |
| Honey bee toxicity | - | 0.7518 | 75.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 97.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.89% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.12% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.44% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.77% | 90.71% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 88.45% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.86% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.07% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.34% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.53% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.52% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73817270 |
| LOTUS | LTS0048280 |
| wikiData | Q104194229 |