(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
| Internal ID | cd2fa557-5fb9-4fdc-8f13-f506545cde14 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O4/c1-10(20)11-3-5-15-13(17(11)21)4-6-16-14-9-23-18(22)12(14)7-8-19(15,16)2/h3,5,16,21H,4,6-9H2,1-2H3/t16-,19+/m0/s1 |
| InChI Key | ZCYQXTZWTXAFIF-QFBILLFUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H20O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3br9bs-7-acetyl-6-hydroxy-9b-methyl-33b451011-hexahydronaphtho21-e2benzofuran-1-one.jpg "2D Structure of (3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7976 | 79.76% |
| Blood Brain Barrier | + | 0.6284 | 62.84% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9015 | 90.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5033 | 50.33% |
| BSEP inhibitior | - | 0.4644 | 46.44% |
| P-glycoprotein inhibitior | - | 0.8375 | 83.75% |
| P-glycoprotein substrate | - | 0.6566 | 65.66% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 0.7913 | 79.13% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6101 | 61.01% |
| CYP2C9 inhibition | - | 0.5228 | 52.28% |
| CYP2C19 inhibition | - | 0.6857 | 68.57% |
| CYP2D6 inhibition | - | 0.8725 | 87.25% |
| CYP1A2 inhibition | + | 0.8177 | 81.77% |
| CYP2C8 inhibition | - | 0.6397 | 63.97% |
| CYP inhibitory promiscuity | - | 0.7087 | 70.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7889 | 78.89% |
| Skin irritation | - | 0.6247 | 62.47% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7122 | 71.22% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7532 | 75.32% |
| Acute Oral Toxicity (c) | III | 0.3335 | 33.35% |
| Estrogen receptor binding | + | 0.6275 | 62.75% |
| Androgen receptor binding | + | 0.6676 | 66.76% |
| Thyroid receptor binding | + | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | - | 0.5217 | 52.17% |
| PPAR gamma | + | 0.6307 | 63.07% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.81% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.52% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.81% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.85% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.79% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162950245 |
| LOTUS | LTS0108653 |
| wikiData | Q105371865 |