5'-Hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
| Internal ID | a533903d-2d7d-4b2d-acd4-c2cb4f46fd99 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one |
| SMILES (Canonical) | CC1=CC2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C |
| SMILES (Isomeric) | CC1=CC2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C |
| InChI | InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(10)7-8/h6-7,16H,4-5H2,1-3H3 |
| InChI Key | HLAKJNQXUARACO-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C14H16O2 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one |
| Neuro_000281 |
| SCHEMBL61769 |
| MFCD00904093 |
| ( inverted exclamation markA)-Acylfulvene |
| SY339379 |
| SY339381 |
| (R)-6 inverted exclamation mark -Hydroxy-2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -trimethylspiro[cyclopropane-1,5 inverted exclamation mark -inden]-7 inverted exclamation mark (6 inverted exclamation mark H)-one |
| (S)-6 inverted exclamation mark -Hydroxy-2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -trimethylspiro[cyclopropane-1,5 inverted exclamation mark -inden]-7 inverted exclamation mark (6 inverted exclamation mark H)-one |
| 652134-40-2 |
![2D Structure of 5'-Hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-257-trimethylspirocyclopropane-16-indene-4-one.jpg "2D Structure of 5'-Hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8576 | 85.76% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6797 | 67.97% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7433 | 74.33% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.9072 | 90.72% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8367 | 83.67% |
| CYP3A4 inhibition | - | 0.7872 | 78.72% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.6594 | 65.94% |
| CYP2D6 inhibition | - | 0.8646 | 86.46% |
| CYP1A2 inhibition | - | 0.5602 | 56.02% |
| CYP2C8 inhibition | - | 0.9580 | 95.80% |
| CYP inhibitory promiscuity | - | 0.7032 | 70.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | + | 0.7423 | 74.23% |
| Skin irritation | + | 0.6312 | 63.12% |
| Skin corrosion | - | 0.8928 | 89.28% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7203 | 72.03% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6345 | 63.45% |
| skin sensitisation | + | 0.5886 | 58.86% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6429 | 64.29% |
| Estrogen receptor binding | - | 0.6291 | 62.91% |
| Androgen receptor binding | + | 0.5788 | 57.88% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | - | 0.7895 | 78.95% |
| Aromatase binding | - | 0.7861 | 78.61% |
| PPAR gamma | - | 0.5112 | 51.12% |
| Honey bee toxicity | - | 0.9336 | 93.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8962 | 89.62% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.19% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.16% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.69% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.92% | 90.93% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.89% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.27% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.91% | 96.09% |
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 | 3658729 |
| LOTUS | LTS0054014 |
| wikiData | Q105030053 |