(3,8-Dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-7-yl) acetate
| Internal ID | 86164f7e-493d-4341-95e0-9ceeb09a32b4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | (3,8-dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-7-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-14-11-30(38-26(14,3)4)28(6)24-21(36-30)10-18-17-8-7-16-9-19(32)22(35-15(2)31)13-27(16,5)23(17)20(33)12-29(18,24)25(34)37-28/h14,16-24,32-33H,7-13H2,1-6H3 |
| InChI Key | XXBHLYMBYQEHIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,8-Dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-7-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5bc849f0-80c0-11ee-aa39-f723a78cf77a.jpg "2D Structure of (3,8-Dihydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-7-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.7665 | 76.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8068 | 80.68% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.7937 | 79.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | + | 0.6349 | 63.49% |
| P-glycoprotein substrate | + | 0.6490 | 64.90% |
| CYP3A4 substrate | + | 0.7390 | 73.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.6754 | 67.54% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.8487 | 84.87% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | + | 0.5691 | 56.91% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5144 | 51.44% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | + | 0.4892 | 48.92% |
| Skin corrosion | - | 0.8704 | 87.04% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4359 | 43.59% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | I | 0.5337 | 53.37% |
| Estrogen receptor binding | + | 0.7431 | 74.31% |
| Androgen receptor binding | + | 0.7261 | 72.61% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | + | 0.7235 | 72.35% |
| PPAR gamma | + | 0.5802 | 58.02% |
| Honey bee toxicity | - | 0.6555 | 65.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.41% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.00% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.53% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.08% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.06% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.63% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.00% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.23% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.67% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.24% | 95.89% |
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 | 85422585 |
| LOTUS | LTS0270563 |
| wikiData | Q105343932 |