2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-7-methyl-6-methylideneoctanoic acid
| Internal ID | 4244ce03-bf0b-4a6b-b700-434bbb36dfd2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-7-methyl-6-methylideneoctanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O4/c1-19(2)20(3)10-9-11-21(28(35)36)27-24(33)18-32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(27,32)7/h12,14,19,21,24-25,27,33H,3,9-11,13,15-18H2,1-2,4-8H3,(H,35,36) |
| InChI Key | CFMRQQRDYDZRHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-7-methyl-6-methylideneoctanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e685df90-85f9-11ee-8bb2-197cf78ac1d6.jpg "2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-7-methyl-6-methylideneoctanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.5322 | 53.22% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | - | 0.5674 | 56.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8904 | 89.04% |
| P-glycoprotein inhibitior | + | 0.6068 | 60.68% |
| P-glycoprotein substrate | - | 0.5317 | 53.17% |
| CYP3A4 substrate | + | 0.6630 | 66.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | + | 0.4897 | 48.97% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.7532 | 75.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.7429 | 74.29% |
| Androgen receptor binding | + | 0.7212 | 72.12% |
| Thyroid receptor binding | + | 0.7028 | 70.28% |
| Glucocorticoid receptor binding | + | 0.7769 | 77.69% |
| Aromatase binding | + | 0.7284 | 72.84% |
| PPAR gamma | + | 0.5701 | 57.01% |
| Honey bee toxicity | - | 0.7640 | 76.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.77% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.46% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.89% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.20% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.17% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.02% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.55% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162850680 |
| LOTUS | LTS0110282 |
| wikiData | Q104956745 |