6,7-Dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
| Internal ID | 028e9d61-568e-4138-af4e-fd3ab8ba61a1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 6,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one |
| SMILES (Canonical) | CC1(CC(=O)C2=C(O1)C3(CC3C(C)(C)O)C(C(C2)O)O)C |
| SMILES (Isomeric) | CC1(CC(=O)C2=C(O1)C3(CC3C(C)(C)O)C(C(C2)O)O)C |
| InChI | InChI=1S/C16H24O5/c1-14(2)6-10(18)8-5-9(17)12(19)16(13(8)21-14)7-11(16)15(3,4)20/h9,11-12,17,19-20H,5-7H2,1-4H3 |
| InChI Key | UBYATBJSFPEGMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6,7-Dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/be34aca0-86d4-11ee-8a8f-d9b8c16f47ba.jpg "2D Structure of 6,7-Dihydroxy-2'-(2-hydroxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.5694 | 56.94% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7450 | 74.50% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein inhibitior | - | 0.8941 | 89.41% |
| P-glycoprotein substrate | - | 0.7794 | 77.94% |
| CYP3A4 substrate | + | 0.5872 | 58.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| CYP3A4 inhibition | - | 0.7911 | 79.11% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.9088 | 90.88% |
| CYP1A2 inhibition | - | 0.8032 | 80.32% |
| CYP2C8 inhibition | - | 0.8560 | 85.60% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.7307 | 73.07% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7042 | 70.42% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5455 | 54.55% |
| skin sensitisation | - | 0.7314 | 73.14% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6309 | 63.09% |
| Acute Oral Toxicity (c) | III | 0.3782 | 37.82% |
| Estrogen receptor binding | + | 0.5881 | 58.81% |
| Androgen receptor binding | - | 0.6178 | 61.78% |
| Thyroid receptor binding | + | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | + | 0.6900 | 69.00% |
| Aromatase binding | - | 0.5252 | 52.52% |
| PPAR gamma | - | 0.6278 | 62.78% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.91% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.31% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.41% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.98% | 97.14% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.67% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.58% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.97% | 97.79% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.85% | 88.84% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.21% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.11% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.25% | 97.25% |
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 | 162894738 |
| LOTUS | LTS0112493 |
| wikiData | Q104198035 |