1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one
| Internal ID | aed24034-837e-4ed4-8eef-1062e1bc10ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one |
| SMILES (Canonical) | CC(CO)C1C(C(C2=CC3=C(C(=O)CCC3(CCC12C)C)CO)O)O |
| SMILES (Isomeric) | CC(CO)C1C(C(C2=CC3=C(C(=O)CCC3(CCC12C)C)CO)O)O |
| InChI | InChI=1S/C20H30O5/c1-11(9-21)16-18(25)17(24)14-8-13-12(10-22)15(23)4-5-19(13,2)6-7-20(14,16)3/h8,11,16-18,21-22,24-25H,4-7,9-10H2,1-3H3 |
| InChI Key | XZPHWDDYNZKGQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/aa705540-856d-11ee-8823-ab070e82a3f7.jpg "2D Structure of 1,2-dihydroxy-9-(hydroxymethyl)-3-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9692 | 96.92% |
| Caco-2 | + | 0.5939 | 59.39% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7456 | 74.56% |
| OATP2B1 inhibitior | - | 0.8684 | 86.84% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5909 | 59.09% |
| BSEP inhibitior | - | 0.4695 | 46.95% |
| P-glycoprotein inhibitior | - | 0.8000 | 80.00% |
| P-glycoprotein substrate | - | 0.7530 | 75.30% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.9198 | 91.98% |
| CYP2C9 inhibition | - | 0.8440 | 84.40% |
| CYP2C19 inhibition | - | 0.8535 | 85.35% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.8617 | 86.17% |
| CYP inhibitory promiscuity | - | 0.9533 | 95.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6194 | 61.94% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.5118 | 51.18% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6360 | 63.60% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5663 | 56.63% |
| skin sensitisation | - | 0.8678 | 86.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8164 | 81.64% |
| Acute Oral Toxicity (c) | III | 0.6936 | 69.36% |
| Estrogen receptor binding | + | 0.6731 | 67.31% |
| Androgen receptor binding | + | 0.5412 | 54.12% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.6794 | 67.94% |
| Aromatase binding | + | 0.7251 | 72.51% |
| PPAR gamma | - | 0.5328 | 53.28% |
| Honey bee toxicity | - | 0.8459 | 84.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.97% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.84% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.72% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.38% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.45% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.50% | 90.71% |
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 | 162847299 |
| LOTUS | LTS0007236 |
| wikiData | Q104201489 |