6-hydroxy-6-[15-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 3604b846-9251-4093-8f2a-6ec370a4b01e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-hydroxy-6-[15-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-17(25(35)36)8-7-12-29(5,37)21-14-23(34)30(6)18-9-10-20-26(2,13-11-22(33)27(20,3)16-31)24(18)19(32)15-28(21,30)4/h8,20-21,23,31,34,37H,7,9-16H2,1-6H3,(H,35,36) |
| InChI Key | SKTWPLRWZJQPGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-6-[15-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/22181050-85e6-11ee-9671-71f96961005b.jpg "2D Structure of 6-hydroxy-6-[15-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5869 | 58.69% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8637 | 86.37% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6188 | 61.88% |
| BSEP inhibitior | + | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | - | 0.4772 | 47.72% |
| P-glycoprotein substrate | - | 0.5109 | 51.09% |
| CYP3A4 substrate | + | 0.6956 | 69.56% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.9130 | 91.30% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.9365 | 93.65% |
| CYP2C19 inhibition | - | 0.9612 | 96.12% |
| CYP2D6 inhibition | - | 0.9598 | 95.98% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | + | 0.6302 | 63.02% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6506 | 65.06% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9247 | 92.47% |
| Skin irritation | + | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6515 | 65.15% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7024 | 70.24% |
| skin sensitisation | - | 0.9289 | 92.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6637 | 66.37% |
| Acute Oral Toxicity (c) | III | 0.6921 | 69.21% |
| Estrogen receptor binding | + | 0.7088 | 70.88% |
| Androgen receptor binding | + | 0.6876 | 68.76% |
| Thyroid receptor binding | + | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | + | 0.7755 | 77.55% |
| Aromatase binding | + | 0.7830 | 78.30% |
| PPAR gamma | + | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.8089 | 80.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.22% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.20% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.88% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.63% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.57% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.37% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.13% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.22% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.09% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.41% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.29% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.23% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.09% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.01% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.51% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.32% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
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 | 162975221 |
| LOTUS | LTS0157635 |
| wikiData | Q104197394 |