2,6-dihydroxy-6-methyl-2-(2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
| Internal ID | 17f87151-67bd-44cd-bff4-6d99d885d824 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 2,6-dihydroxy-6-methyl-2-(2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,18-21,23-24,31-32,34-36H,10-16H2,1-8H3 |
| InChI Key | PPTUZELFQUKUGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,6-dihydroxy-6-methyl-2-(2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8ad99720-8626-11ee-ad91-633e5c6e5c8b.jpg "2D Structure of 2,6-dihydroxy-6-methyl-2-(2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6262 | 62.62% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein inhibitior | - | 0.5863 | 58.63% |
| P-glycoprotein substrate | - | 0.5676 | 56.76% |
| CYP3A4 substrate | + | 0.6612 | 66.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.7655 | 76.55% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.5782 | 57.82% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9354 | 93.54% |
| Skin irritation | + | 0.6255 | 62.55% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7111 | 71.11% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6031 | 60.31% |
| skin sensitisation | - | 0.7756 | 77.56% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8179 | 81.79% |
| Acute Oral Toxicity (c) | I | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.7441 | 74.41% |
| Thyroid receptor binding | + | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | + | 0.7501 | 75.01% |
| PPAR gamma | - | 0.4889 | 48.89% |
| Honey bee toxicity | - | 0.7306 | 73.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.04% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.95% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.86% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.82% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14823525 |
| LOTUS | LTS0192905 |
| wikiData | Q105213039 |