6,9-Dihydroxy-3,5,9-trimethyl-3,3a,4,5,5a,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 429140e9-5b4a-4d4e-a1ee-b3a956dae65d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6,9-dihydroxy-3,5,9-trimethyl-3,3a,4,5,5a,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CC2C(C(=O)OC2C3C1C(CCC3(C)O)O)C |
| SMILES (Isomeric) | CC1CC2C(C(=O)OC2C3C1C(CCC3(C)O)O)C |
| InChI | InChI=1S/C15H24O4/c1-7-6-9-8(2)14(17)19-13(9)12-11(7)10(16)4-5-15(12,3)18/h7-13,16,18H,4-6H2,1-3H3 |
| InChI Key | RHRKRBHGBYCBLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,9-Dihydroxy-3,5,9-trimethyl-3,3a,4,5,5a,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/69-dihydroxy-359-trimethyl-33a455a6789a9b-decahydrobenzog1benzofuran-2-one.jpg "2D Structure of 6,9-Dihydroxy-3,5,9-trimethyl-3,3a,4,5,5a,6,7,8,9a,9b-decahydrobenzo[g][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.6083 | 60.83% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6315 | 63.15% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9001 | 90.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein inhibitior | - | 0.9342 | 93.42% |
| P-glycoprotein substrate | - | 0.7637 | 76.37% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.7410 | 74.10% |
| CYP2C9 inhibition | - | 0.9119 | 91.19% |
| CYP2C19 inhibition | - | 0.9229 | 92.29% |
| CYP2D6 inhibition | - | 0.9729 | 97.29% |
| CYP1A2 inhibition | - | 0.6995 | 69.95% |
| CYP2C8 inhibition | - | 0.9079 | 90.79% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5525 | 55.25% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | + | 0.6291 | 62.91% |
| Skin corrosion | - | 0.7840 | 78.40% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6139 | 61.39% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6944 | 69.44% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6017 | 60.17% |
| Acute Oral Toxicity (c) | I | 0.4076 | 40.76% |
| Estrogen receptor binding | + | 0.5680 | 56.80% |
| Androgen receptor binding | - | 0.5729 | 57.29% |
| Thyroid receptor binding | + | 0.6894 | 68.94% |
| Glucocorticoid receptor binding | + | 0.6300 | 63.00% |
| Aromatase binding | - | 0.7295 | 72.95% |
| PPAR gamma | - | 0.7676 | 76.76% |
| Honey bee toxicity | - | 0.8298 | 82.98% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9215 | 92.15% |
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 | 96.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.44% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.36% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.08% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.42% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.78% | 95.58% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.37% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.95% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
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 | 162987613 |
| LOTUS | LTS0253119 |
| wikiData | Q105236592 |