(1S,2S,8aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one
| Internal ID | 81846851-7782-4d12-a39f-51118eeb5382 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1S,2S,8aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O6/c1-16-14-18(32-7)22(30)27(34-31)15-28(33-23(16)27)17(2)8-9-20-25(5)12-11-21(29)24(3,4)19(25)10-13-26(20,28)6/h14,17,19-21,29,31H,8-13,15H2,1-7H3/t17-,19-,20?,21?,25?,26?,27?,28-/m0/s1 |
| InChI Key | CBRNIVWTBUBBKT-STBBHVHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2S,8aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one](https://plantaedb.com/storage/docs/compounds/2023/11/a9baf600-8158-11ee-b82b-2b5af317ea38.jpg "2D Structure of (1S,2S,8aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5125 | 51.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7151 | 71.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5885 | 58.85% |
| BSEP inhibitior | + | 0.9580 | 95.80% |
| P-glycoprotein inhibitior | - | 0.4627 | 46.27% |
| P-glycoprotein substrate | - | 0.7530 | 75.30% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8081 | 80.81% |
| CYP3A4 inhibition | - | 0.6524 | 65.24% |
| CYP2C9 inhibition | - | 0.6985 | 69.85% |
| CYP2C19 inhibition | - | 0.6918 | 69.18% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.5992 | 59.92% |
| CYP2C8 inhibition | + | 0.5254 | 52.54% |
| CYP inhibitory promiscuity | - | 0.7785 | 77.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5064 | 50.64% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.5615 | 56.15% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.6408 | 64.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3727 | 37.27% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | III | 0.3131 | 31.31% |
| Estrogen receptor binding | + | 0.7623 | 76.23% |
| Androgen receptor binding | + | 0.7345 | 73.45% |
| Thyroid receptor binding | + | 0.6678 | 66.78% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.8270 | 82.70% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.7840 | 78.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 | 95.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.68% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.77% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.18% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.12% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.78% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.23% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.93% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.24% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.81% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.52% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.64% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.65% | 95.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.78% | 96.77% |
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 | 163190181 |
| LOTUS | LTS0125289 |
| wikiData | Q104952735 |