(2S,7S)-7-hydroxy-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
| Internal ID | 70284d80-1ef5-447f-adac-6b3e80e02ee7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > O-quinomethanes |
| IUPAC Name | (2S,7S)-7-hydroxy-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one |
| SMILES (Canonical) | CC1(CC2=C(C1)C(C3(CC3)C(=C)C2=O)(C)O)CO |
| SMILES (Isomeric) | C[C@]1(CC2=C(C1)[C@](C3(CC3)C(=C)C2=O)(C)O)CO |
| InChI | InChI=1S/C15H20O3/c1-9-12(17)10-6-13(2,8-16)7-11(10)14(3,18)15(9)4-5-15/h16,18H,1,4-8H2,2-3H3/t13-,14+/m1/s1 |
| InChI Key | QZJXMQBEUMDWAU-KGLIPLIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,7S)-7-hydroxy-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/55291ca0-85df-11ee-a356-dd58a2b11eeb.jpg "2D Structure of (2S,7S)-7-hydroxy-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8754 | 87.54% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7135 | 71.35% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5727 | 57.27% |
| BSEP inhibitior | - | 0.7541 | 75.41% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.9321 | 93.21% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7780 | 77.80% |
| CYP2C9 inhibition | - | 0.7385 | 73.85% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.8810 | 88.10% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | - | 0.9521 | 95.21% |
| CYP inhibitory promiscuity | - | 0.7066 | 70.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | + | 0.7368 | 73.68% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7155 | 71.55% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5191 | 51.91% |
| skin sensitisation | - | 0.7106 | 71.06% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7994 | 79.94% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | - | 0.7610 | 76.10% |
| Androgen receptor binding | + | 0.5733 | 57.33% |
| Thyroid receptor binding | - | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | + | 0.5475 | 54.75% |
| Aromatase binding | - | 0.6062 | 60.62% |
| PPAR gamma | - | 0.7214 | 72.14% |
| Honey bee toxicity | - | 0.9039 | 90.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.95% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10467198 |
| LOTUS | LTS0268212 |
| wikiData | Q105232123 |