3,7,15-Trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
| Internal ID | 41c6d574-9f0c-46a7-951a-613c226ed8fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | CC(CC(=O)CC(C)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O |
| SMILES (Isomeric) | CC(CC(=O)CC(C)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O |
| InChI | InChI=1S/C29H46O6/c1-15(10-17(31)11-16(2)30)18-12-23(35)29(7)25-19(32)13-21-26(3,4)22(34)8-9-27(21,5)24(25)20(33)14-28(18,29)6/h15-16,18-19,21-23,30,32,34-35H,8-14H2,1-7H3 |
| InChI Key | BYRGJKZMDMBDDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O6 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,7,15-Trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/da2aa970-809e-11ee-bf63-05bb08aca1bf.jpg "2D Structure of 3,7,15-Trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.6205 | 62.05% |
| Blood Brain Barrier | + | 0.7638 | 76.38% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8389 | 83.89% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.8708 | 87.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5532 | 55.32% |
| BSEP inhibitior | + | 0.5637 | 56.37% |
| P-glycoprotein inhibitior | - | 0.5980 | 59.80% |
| P-glycoprotein substrate | - | 0.5342 | 53.42% |
| CYP3A4 substrate | + | 0.6619 | 66.19% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.8994 | 89.94% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.9390 | 93.90% |
| CYP2C8 inhibition | - | 0.6677 | 66.77% |
| CYP inhibitory promiscuity | - | 0.8596 | 85.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6334 | 63.34% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | + | 0.6695 | 66.95% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.5544 | 55.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5152 | 51.52% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7283 | 72.83% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | I | 0.7742 | 77.42% |
| Estrogen receptor binding | + | 0.6528 | 65.28% |
| Androgen receptor binding | + | 0.7091 | 70.91% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.7852 | 78.52% |
| Aromatase binding | + | 0.6787 | 67.87% |
| PPAR gamma | + | 0.5170 | 51.70% |
| Honey bee toxicity | - | 0.7555 | 75.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.84% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.71% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.17% | 100.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.16% | 88.84% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.89% | 82.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.27% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.52% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.44% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.96% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.95% | 97.79% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.39% | 94.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.26% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163000220 |
| LOTUS | LTS0084027 |
| wikiData | Q103817147 |