2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
| Internal ID | 2f7751d1-208f-4367-aa1e-8de84b1bead6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/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/h9,19,22-23,25,31H,8,10-17H2,1-7H3,(H,33,34) |
| InChI Key | PKWORMXMWBDULM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.72 |
| 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-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1df98b30-81ee-11ee-a32b-dfec88cd5405.jpg "2D Structure of 2-(16-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5610 | 56.10% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7604 | 76.04% |
| OATP1B3 inhibitior | - | 0.3579 | 35.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | - | 0.4940 | 49.40% |
| P-glycoprotein substrate | - | 0.7490 | 74.90% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| 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 | - | 0.5948 | 59.48% |
| 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 | - | 0.9444 | 94.44% |
| Skin irritation | + | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6132 | 61.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5472 | 54.72% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.6491 | 64.91% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6464 | 64.64% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.7070 | 70.70% |
| PPAR gamma | + | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.8351 | 83.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.17% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.74% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.51% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.35% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.02% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.85% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.99% | 98.33% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.73% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.44% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.82% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 80.55% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.01% | 82.69% |
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 | 85418318 |
| LOTUS | LTS0145550 |
| wikiData | Q105210714 |