3',7'-Dihydroxy-2'-(hydroxymethyl)-2',4',7'-trimethyl-2',7'-dihydrospiro[cyclopropane-1,5'-inden]-6'(3'h)-one
| Internal ID | 86f212e7-a74d-4366-b46d-282871af9b8c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1,4-dihydroxy-2-(hydroxymethyl)-2,4,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)11(10)17)14(3,19)12(18)15(8)4-5-15/h6,11,16-17,19H,4-5,7H2,1-3H3 |
| InChI Key | ZWMQGXMHSMRYFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3779-56-4 |
| 3',7'-dihydroxy-2'-(hydroxymethyl)-2',4',7'-trimethyl-2',7'-dihydrospiro[cyclopropane-1,5'-inden]-6'(3'h)-one |
| NSC81414 |
| DTXSID80958833 |
| NSC-81414 |
![2D Structure of 3',7'-Dihydroxy-2'-(hydroxymethyl)-2',4',7'-trimethyl-2',7'-dihydrospiro[cyclopropane-1,5'-inden]-6'(3'h)-one](https://plantaedb.com/storage/docs/compounds/2023/11/b7ea2170-8570-11ee-8a25-0b6c0eb92065.jpg "2D Structure of 3',7'-Dihydroxy-2'-(hydroxymethyl)-2',4',7'-trimethyl-2',7'-dihydrospiro[cyclopropane-1,5'-inden]-6'(3'h)-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.6420 | 64.20% |
| Blood Brain Barrier | + | 0.7035 | 70.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6315 | 63.15% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8862 | 88.62% |
| P-glycoprotein inhibitior | - | 0.9487 | 94.87% |
| P-glycoprotein substrate | - | 0.8176 | 81.76% |
| CYP3A4 substrate | + | 0.5487 | 54.87% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.7925 | 79.25% |
| CYP3A4 inhibition | - | 0.8690 | 86.90% |
| CYP2C9 inhibition | - | 0.7245 | 72.45% |
| CYP2C19 inhibition | - | 0.8511 | 85.11% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.6885 | 68.85% |
| CYP2C8 inhibition | - | 0.9333 | 93.33% |
| CYP inhibitory promiscuity | - | 0.6682 | 66.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8088 | 80.88% |
| Skin irritation | - | 0.5813 | 58.13% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6190 | 61.90% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6292 | 62.92% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5110 | 51.10% |
| Acute Oral Toxicity (c) | III | 0.6394 | 63.94% |
| Estrogen receptor binding | - | 0.5210 | 52.10% |
| Androgen receptor binding | + | 0.5536 | 55.36% |
| Thyroid receptor binding | + | 0.5411 | 54.11% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | - | 0.6184 | 61.84% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.9499 | 94.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9312 | 93.12% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.18% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.25% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.02% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.11% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.05% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 98133 |
| LOTUS | LTS0105412 |
| wikiData | Q82939367 |