[6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
| Internal ID | 81678f50-d229-4aaa-b60c-70598b74c566 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10-14,18-19,21-22,25,34-35,39H,15-16H2,1-9H3 |
| InChI Key | MZTAWCPBCWNTIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O8 |
| Molecular Weight | 556.70 g/mol |
| Exact Mass | 556.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e0eab7b0-8490-11ee-a869-ddc0a25c19bb.jpg "2D Structure of [6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7243 | 72.43% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.8760 | 87.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8856 | 88.56% |
| P-glycoprotein inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein substrate | + | 0.5292 | 52.92% |
| CYP3A4 substrate | + | 0.7059 | 70.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9119 | 91.19% |
| CYP3A4 inhibition | - | 0.7250 | 72.50% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.8799 | 87.99% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.8475 | 84.75% |
| CYP2C8 inhibition | + | 0.5682 | 56.82% |
| CYP inhibitory promiscuity | - | 0.9142 | 91.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8999 | 89.99% |
| Skin irritation | + | 0.5618 | 56.18% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6585 | 65.85% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7412 | 74.12% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | I | 0.7510 | 75.10% |
| Estrogen receptor binding | + | 0.7539 | 75.39% |
| Androgen receptor binding | + | 0.6740 | 67.40% |
| Thyroid receptor binding | + | 0.6479 | 64.79% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | + | 0.7369 | 73.69% |
| PPAR gamma | + | 0.6436 | 64.36% |
| Honey bee toxicity | - | 0.6243 | 62.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 99.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.16% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.19% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.56% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.22% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.26% | 97.09% |
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 | 163010850 |
| LOTUS | LTS0232260 |
| wikiData | Q105176030 |