[17-(5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 9b260ae5-8f5e-428b-aaa1-feb8ea742915 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O5/c1-21(10-13-27(36)33(8,20-34)37-9)23-14-18-32(7)25-11-12-26-29(3,4)28(38-22(2)35)16-17-30(26,5)24(25)15-19-31(23,32)6/h11,15,21,23,26-28,34,36H,10,12-14,16-20H2,1-9H3 |
| InChI Key | XBPRUSXYIYANFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O5 |
| Molecular Weight | 530.80 g/mol |
| Exact Mass | 530.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [17-(5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d7b83900-8329-11ee-b2de-c93e8cc30295.jpg "2D Structure of [17-(5,7-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.6291 | 62.91% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8434 | 84.34% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.7957 | 79.57% |
| OATP1B3 inhibitior | - | 0.3087 | 30.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6385 | 63.85% |
| BSEP inhibitior | + | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | + | 0.7216 | 72.16% |
| P-glycoprotein substrate | + | 0.5871 | 58.71% |
| CYP3A4 substrate | + | 0.7133 | 71.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.9062 | 90.62% |
| CYP2C9 inhibition | - | 0.6805 | 68.05% |
| CYP2C19 inhibition | - | 0.8564 | 85.64% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | + | 0.5621 | 56.21% |
| CYP inhibitory promiscuity | - | 0.8661 | 86.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7162 | 71.62% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | + | 0.5114 | 51.14% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7205 | 72.05% |
| skin sensitisation | - | 0.9069 | 90.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4714 | 47.14% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | + | 0.7027 | 70.27% |
| Androgen receptor binding | + | 0.7471 | 74.71% |
| Thyroid receptor binding | + | 0.6324 | 63.24% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | + | 0.7010 | 70.10% |
| PPAR gamma | + | 0.5675 | 56.75% |
| Honey bee toxicity | - | 0.6454 | 64.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 98.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.94% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.48% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.45% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.45% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.39% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 82.52% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.14% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163027413 |
| LOTUS | LTS0187189 |
| wikiData | Q104200817 |