3,7-Dihydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,3,5,6,7,16,17-octahydrocyclopenta[a]phenanthrene-11,12,15-trione
| Internal ID | 36102b88-b358-46a6-85ca-91b858cfc132 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3,7-dihydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,3,5,6,7,16,17-octahydrocyclopenta[a]phenanthrene-11,12,15-trione |
| SMILES (Canonical) | CC1(C(CCC2(C1CC(C3=C2C(=O)C(=O)C4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)O)C)O)C |
| SMILES (Isomeric) | CC1(C(CCC2(C1CC(C3=C2C(=O)C(=O)C4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)O)C)O)C |
| InChI | InChI=1S/C27H36O7/c1-23(2)14-11-13(28)19-20(24(14,3)9-7-16(23)29)21(32)22(33)26(5)15(12-17(30)27(19,26)6)25(4)10-8-18(31)34-25/h13-16,28-29H,7-12H2,1-6H3 |
| InChI Key | JLZBFBIKPBNFQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,7-Dihydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,3,5,6,7,16,17-octahydrocyclopenta[a]phenanthrene-11,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/cd5f82b0-8619-11ee-9e7a-f3626a0dab06.jpg "2D Structure of 3,7-Dihydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,3,5,6,7,16,17-octahydrocyclopenta[a]phenanthrene-11,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6195 | 61.95% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8410 | 84.10% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.8641 | 86.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.4915 | 49.15% |
| P-glycoprotein substrate | - | 0.7898 | 78.98% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.5902 | 59.02% |
| CYP2C9 inhibition | - | 0.8445 | 84.45% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.8472 | 84.72% |
| CYP2C8 inhibition | - | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4772 | 47.72% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | + | 0.5934 | 59.34% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4373 | 43.73% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7925 | 79.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5529 | 55.29% |
| Acute Oral Toxicity (c) | III | 0.5019 | 50.19% |
| Estrogen receptor binding | + | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.7052 | 70.52% |
| Thyroid receptor binding | + | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.6836 | 68.36% |
| PPAR gamma | + | 0.5334 | 53.34% |
| Honey bee toxicity | - | 0.7628 | 76.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.78% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.27% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.38% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.12% | 92.94% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.80% | 88.84% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.17% | 97.79% |
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 | 163064705 |
| LOTUS | LTS0022477 |
| wikiData | Q104169666 |