2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
| Internal ID | 4f4ce9bb-6d73-4e63-8cc5-02bdf04850ca |
| 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)-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C |
| InChI | InChI=1S/C30H44O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-23,25,31H,8,10,12,14-17H2,1-7H3,(H,33,34) |
| InChI Key | LVYOXPQJURJWPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 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)-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d39e7210-8658-11ee-925d-391d531c08d3.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)-6-methylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.6689 | 66.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | + | 0.6370 | 63.70% |
| P-glycoprotein substrate | - | 0.6313 | 63.13% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | - | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6932 | 69.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5617 | 56.17% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7094 | 70.94% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.7240 | 72.40% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.7882 | 78.82% |
| Aromatase binding | + | 0.6975 | 69.75% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.7604 | 76.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 95.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.25% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.58% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.02% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.98% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.12% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.07% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.67% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.42% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.11% | 83.82% |
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 | 73085463 |
| LOTUS | LTS0073274 |
| wikiData | Q105158143 |