10-Hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-3-en-2-one
| Internal ID | 4a500832-c35e-4114-9c87-75f5776d5df8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 10-hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-9-4-5-11(14(2,3)19)13(18)15(9)6-10(8-16)12(17)7-15/h6,9,11,13,16,18-19H,4-5,7-8H2,1-3H3 |
| InChI Key | DZQIOSMQTJACNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-hydroxy-3-hydroxymethyl-9-2-hydroxypropan-2-yl-6-methylspiro45dec-3-en-2-one.jpg "2D Structure of 10-Hydroxy-3-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | + | 0.5554 | 55.54% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5679 | 56.79% |
| BSEP inhibitior | - | 0.8690 | 86.90% |
| P-glycoprotein inhibitior | - | 0.8998 | 89.98% |
| P-glycoprotein substrate | - | 0.7605 | 76.05% |
| CYP3A4 substrate | + | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.8767 | 87.67% |
| CYP2C9 inhibition | - | 0.7463 | 74.63% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.8551 | 85.51% |
| CYP2C8 inhibition | - | 0.9288 | 92.88% |
| CYP inhibitory promiscuity | - | 0.8595 | 85.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9523 | 95.23% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.6473 | 64.73% |
| Skin irritation | - | 0.5800 | 58.00% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7408 | 74.08% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7721 | 77.21% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6207 | 62.07% |
| Acute Oral Toxicity (c) | III | 0.6104 | 61.04% |
| Estrogen receptor binding | - | 0.4914 | 49.14% |
| Androgen receptor binding | + | 0.5219 | 52.19% |
| Thyroid receptor binding | + | 0.6538 | 65.38% |
| Glucocorticoid receptor binding | - | 0.5162 | 51.62% |
| Aromatase binding | - | 0.7759 | 77.59% |
| PPAR gamma | - | 0.7399 | 73.99% |
| Honey bee toxicity | - | 0.9373 | 93.73% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 95.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.72% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.10% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814745 |
| LOTUS | LTS0169563 |
| wikiData | Q103818825 |