(6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one
| Internal ID | 251bb166-84ce-4e27-b438-210232813f63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O2/c1-12(2)19(21)9-7-13(3)16-8-6-14(4)17-11-20(22)15(5)10-18(16)17/h10-11,13-14,16,22H,1,6-9H2,2-5H3/t13-,14-,16+/m0/s1 |
| InChI Key | BYQJYMGWLBSQCY-OFQRWUPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6s-6-1r4s-6-hydroxy-47-dimethyl-1234-tetrahydronaphthalen-1-yl-2-methylhept-1-en-3-one.jpg "2D Structure of (6S)-6-[(1R,4S)-6-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylhept-1-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8659 | 86.59% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6029 | 60.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9026 | 90.26% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5752 | 57.52% |
| P-glycoprotein inhibitior | - | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.5426 | 54.26% |
| CYP3A4 substrate | + | 0.5613 | 56.13% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | - | 0.7636 | 76.36% |
| CYP3A4 inhibition | - | 0.5381 | 53.81% |
| CYP2C9 inhibition | - | 0.7899 | 78.99% |
| CYP2C19 inhibition | + | 0.5527 | 55.27% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | + | 0.8739 | 87.39% |
| CYP2C8 inhibition | - | 0.7935 | 79.35% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8335 | 83.35% |
| Skin irritation | - | 0.6774 | 67.74% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7189 | 71.89% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5060 | 50.60% |
| skin sensitisation | + | 0.5665 | 56.65% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8716 | 87.16% |
| Acute Oral Toxicity (c) | III | 0.7062 | 70.62% |
| Estrogen receptor binding | - | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.7180 | 71.80% |
| Aromatase binding | - | 0.5540 | 55.40% |
| PPAR gamma | + | 0.5179 | 51.79% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.14% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.43% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.47% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.91% | 91.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.49% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.44% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.64% | 89.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.00% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.78% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.85% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.21% | 94.80% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.57% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.31% | 99.18% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.16% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.23% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 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 | 25215560 |
| LOTUS | LTS0150361 |
| wikiData | Q104949711 |