[17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
| Internal ID | ab7062bb-9165-4b73-9c00-37c62fa54511 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] formate |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC=O)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC=O)C)C)C |
| InChI | InChI=1S/C31H48O3/c1-21(19-32)9-8-10-22(2)23-13-17-31(7)25-11-12-26-28(3,4)27(34-20-33)15-16-29(26,5)24(25)14-18-30(23,31)6/h9,11,14,20,22-23,26-27,32H,8,10,12-13,15-19H2,1-7H3 |
| InChI Key | KLERAWCDVJYHNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/9ac29600-8356-11ee-83c4-33f859127f0c.jpg "2D Structure of [17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] formate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.5284 | 52.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8478 | 84.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8124 | 81.24% |
| OATP1B3 inhibitior | + | 0.8156 | 81.56% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9522 | 95.22% |
| P-glycoprotein inhibitior | + | 0.7521 | 75.21% |
| P-glycoprotein substrate | + | 0.5206 | 52.06% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8472 | 84.72% |
| CYP3A4 inhibition | - | 0.8730 | 87.30% |
| CYP2C9 inhibition | - | 0.7724 | 77.24% |
| CYP2C19 inhibition | - | 0.7758 | 77.58% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.8153 | 81.53% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | - | 0.6914 | 69.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | + | 0.5264 | 52.64% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.7298 | 72.98% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7821 | 78.21% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6788 | 67.88% |
| skin sensitisation | - | 0.7669 | 76.69% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4753 | 47.53% |
| Acute Oral Toxicity (c) | III | 0.8607 | 86.07% |
| Estrogen receptor binding | + | 0.7548 | 75.48% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.7113 | 71.13% |
| Glucocorticoid receptor binding | + | 0.8270 | 82.70% |
| Aromatase binding | + | 0.7646 | 76.46% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.7096 | 70.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 96.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.38% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.55% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.42% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.89% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.93% | 95.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.56% | 98.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.87% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 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 | 162815012 |
| LOTUS | LTS0273809 |
| wikiData | Q104170389 |