(1R,4S,7R,7aS)-7a-hydroxy-1-[(1S)-1-hydroxyethyl]-7-methyl-4-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one
| Internal ID | d7b0fac8-bc32-4b4d-8fcd-cd5db80d0310 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1R,4S,7R,7aS)-7a-hydroxy-1-[(1S)-1-hydroxyethyl]-7-methyl-4-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one |
| SMILES (Canonical) | CC1CCC(C2=CC(=O)C(C12O)C(C)O)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H](C2=CC(=O)[C@@H]([C@@]12O)[C@H](C)O)C(C)C |
| InChI | InChI=1S/C15H24O3/c1-8(2)11-6-5-9(3)15(18)12(11)7-13(17)14(15)10(4)16/h7-11,14,16,18H,5-6H2,1-4H3/t9-,10+,11+,14+,15-/m1/s1 |
| InChI Key | GLGXNNXIVCZYRB-YRRINSJYSA-N |
| Popularity | 0 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 | 2.00 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,4S,7R,7aS)-7a-hydroxy-1-[(1S)-1-hydroxyethyl]-7-methyl-4-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c3121ae0-8651-11ee-b330-0382edefea16.jpg "2D Structure of (1R,4S,7R,7aS)-7a-hydroxy-1-[(1S)-1-hydroxyethyl]-7-methyl-4-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6745 | 67.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6566 | 65.66% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9560 | 95.60% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein substrate | - | 0.6692 | 66.92% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.8537 | 85.37% |
| CYP2C9 inhibition | - | 0.5960 | 59.60% |
| CYP2C19 inhibition | - | 0.7891 | 78.91% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.5158 | 51.58% |
| CYP2C8 inhibition | - | 0.9851 | 98.51% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5084 | 50.84% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | + | 0.6275 | 62.75% |
| Skin corrosion | - | 0.8964 | 89.64% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5268 | 52.68% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7653 | 76.53% |
| Acute Oral Toxicity (c) | III | 0.4731 | 47.31% |
| Estrogen receptor binding | + | 0.5436 | 54.36% |
| Androgen receptor binding | + | 0.5244 | 52.44% |
| Thyroid receptor binding | + | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | - | 0.6695 | 66.95% |
| Aromatase binding | - | 0.8839 | 88.39% |
| PPAR gamma | - | 0.7907 | 79.07% |
| Honey bee toxicity | - | 0.9047 | 90.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 | 96.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.07% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.50% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.95% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.46% | 93.03% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.14% | 92.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162967323 |
| LOTUS | LTS0273224 |
| wikiData | Q105010923 |