2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside
| Internal ID | de7fdb2d-0eae-4438-be27-e99736a94c82 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (8S,9R,10R,13S,14S)-17-acetyl-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15-tetrahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O9/c1-14(32)15-9-10-28(4)20-8-7-16-17(30(20,6)21(33)12-29(15,28)5)11-18(25(37)27(16,2)3)38-26-24(36)23(35)22(34)19(13-31)39-26/h7,9,11,17,19-20,22-24,26,31,34-36H,8,10,12-13H2,1-6H3/t17-,19-,20+,22-,23+,24-,26-,28+,29-,30+/m1/s1 |
| InChI Key | IWCKWAIXWURPAN-SQXHYVSRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O9 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside |
| CHEMBL1923787 |
| DTXSID701113302 |
| Q27137270 |
| (4R,9beta)-9,10,14-trimethyl-1,11,20-trioxo-4,9-cyclo-9,10-secopregna-2,5,16-trien-2-yl beta-D-glucopyranoside |
| 1345690-60-9 |
| 19-Norpregna-1,5,16-triene-3,11,20-trione, 2-(beta-D-glucopyranosyloxy)-4,4,9,14-tetramethyl-, (9beta,10alpha)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8841 | 88.41% |
| Caco-2 | - | 0.8158 | 81.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8479 | 84.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8343 | 83.43% |
| OATP1B3 inhibitior | + | 0.8193 | 81.93% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein substrate | - | 0.6964 | 69.64% |
| CYP3A4 substrate | + | 0.6757 | 67.57% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.8282 | 82.82% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8201 | 82.01% |
| CYP2C8 inhibition | + | 0.5392 | 53.92% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6796 | 67.96% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.5918 | 59.18% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4511 | 45.11% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7981 | 79.81% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5150 | 51.50% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.7500 | 75.00% |
| Androgen receptor binding | + | 0.7004 | 70.04% |
| Thyroid receptor binding | + | 0.5840 | 58.40% |
| Glucocorticoid receptor binding | + | 0.7344 | 73.44% |
| Aromatase binding | + | 0.7522 | 75.22% |
| PPAR gamma | + | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.7397 | 73.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7750 | 77.50% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 98.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.69% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.60% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
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 | 56833754 |
| LOTUS | LTS0247523 |
| wikiData | Q27137270 |