(3aS,3bS,5aS,9aS,9bR,10S)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
| Internal ID | 8ee30b33-9b17-4b47-b724-14d842643ad3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (3aS,3bS,5aS,9aS,9bR,10S)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2C(C=C4C3COC4=O)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2[C@H](C=C4[C@H]3COC4=O)O)C)(C)C |
| InChI | InChI=1S/C20H30O3/c1-18(2)7-5-8-20(4)15(18)6-9-19(3)13-11-23-17(22)12(13)10-14(21)16(19)20/h10,13-16,21H,5-9,11H2,1-4H3/t13-,14+,15+,16+,19+,20+/m1/s1 |
| InChI Key | INXSSGQJVVCBSP-NIDXHAAISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aS,3bS,5aS,9aS,9bR,10S)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1fbcc950-824d-11ee-9a78-f3e78f4b62f4.jpg "2D Structure of (3aS,3bS,5aS,9aS,9bR,10S)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7341 | 73.41% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7665 | 76.65% |
| OATP2B1 inhibitior | - | 0.8667 | 86.67% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4803 | 48.03% |
| P-glycoprotein inhibitior | - | 0.6957 | 69.57% |
| P-glycoprotein substrate | - | 0.8790 | 87.90% |
| CYP3A4 substrate | + | 0.6238 | 62.38% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8211 | 82.11% |
| CYP2C9 inhibition | - | 0.6243 | 62.43% |
| CYP2C19 inhibition | - | 0.6120 | 61.20% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | - | 0.5537 | 55.37% |
| CYP2C8 inhibition | - | 0.8402 | 84.02% |
| CYP inhibitory promiscuity | - | 0.7497 | 74.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | - | 0.6066 | 60.66% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4788 | 47.88% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5605 | 56.05% |
| skin sensitisation | - | 0.6585 | 65.85% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6501 | 65.01% |
| Acute Oral Toxicity (c) | III | 0.7422 | 74.22% |
| Estrogen receptor binding | + | 0.8407 | 84.07% |
| Androgen receptor binding | + | 0.6201 | 62.01% |
| Thyroid receptor binding | + | 0.7719 | 77.19% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.6641 | 66.41% |
| PPAR gamma | + | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 97.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.10% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.99% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.11% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.36% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.38% | 90.08% |
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 | 21724821 |
| LOTUS | LTS0003437 |
| wikiData | Q105116476 |