(3R,3aS,7R,7aS)-7-hydroxy-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
| Internal ID | 065c989d-d85b-4468-a8a2-85537840a168 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,3aS,7R,7aS)-7-hydroxy-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(C(=CCC2O)C=O)C=O)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@@]1(C(=CC[C@H]2O)C=O)C=O)C |
| InChI | InChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-10-11-19(4)18(23)9-8-16(12-21)20(17,19)13-22/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3/t15-,17+,18+,19+,20+/m0/s1 |
| InChI Key | LJRDSTMUBCLQEO-CJSSEVFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,7R,7aS)-7-hydroxy-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/22445ce0-7efd-11ee-8214-afa7ae6b259a.jpg "2D Structure of (3R,3aS,7R,7aS)-7-hydroxy-7a-methyl-3-[(2S)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8723 | 87.23% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8248 | 82.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7919 | 79.19% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6627 | 66.27% |
| P-glycoprotein inhibitior | - | 0.5974 | 59.74% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.9495 | 94.95% |
| CYP2C8 inhibition | - | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.8479 | 84.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6076 | 60.76% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9782 | 97.82% |
| Skin irritation | + | 0.6743 | 67.43% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7693 | 76.93% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5424 | 54.24% |
| skin sensitisation | + | 0.5432 | 54.32% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5679 | 56.79% |
| Acute Oral Toxicity (c) | III | 0.4790 | 47.90% |
| Estrogen receptor binding | + | 0.6278 | 62.78% |
| Androgen receptor binding | + | 0.6716 | 67.16% |
| Thyroid receptor binding | + | 0.7719 | 77.19% |
| Glucocorticoid receptor binding | + | 0.7073 | 70.73% |
| Aromatase binding | + | 0.5855 | 58.55% |
| PPAR gamma | - | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.8897 | 88.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 95.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.63% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.17% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.99% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.40% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.17% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186797 |
| LOTUS | LTS0109429 |
| wikiData | Q105152735 |