(1S,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one
| Internal ID | b99f6a48-e3fb-44fd-a990-b4d876038ce8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-13,16-17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11+,12+,13+/m1/s1 |
| InChI Key | QTBPNYPDBIVMPW-BZGBWYFTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r4s5z9s-4-hydroxy-2-hydroxymethyl-61010-trimethylbicyclo720undec-5-en-3-one.jpg "2D Structure of (1S,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.6955 | 69.55% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7122 | 71.22% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5473 | 54.73% |
| BSEP inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein substrate | - | 0.8998 | 89.98% |
| CYP3A4 substrate | + | 0.6030 | 60.30% |
| CYP2C9 substrate | - | 0.8407 | 84.07% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.7543 | 75.43% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | - | 0.7639 | 76.39% |
| CYP2D6 inhibition | - | 0.8816 | 88.16% |
| CYP1A2 inhibition | - | 0.5953 | 59.53% |
| CYP2C8 inhibition | - | 0.8996 | 89.96% |
| CYP inhibitory promiscuity | - | 0.8354 | 83.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5814 | 58.14% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.5552 | 55.52% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.6223 | 62.23% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5082 | 50.82% |
| Acute Oral Toxicity (c) | III | 0.7498 | 74.98% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.5731 | 57.31% |
| Glucocorticoid receptor binding | - | 0.4815 | 48.15% |
| Aromatase binding | - | 0.8328 | 83.28% |
| PPAR gamma | - | 0.7657 | 76.57% |
| Honey bee toxicity | - | 0.9020 | 90.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.63% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.31% | 96.43% |
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 | 162960818 |
| LOTUS | LTS0139705 |
| wikiData | Q105227548 |