7-[[(1S,2R,4aS,5R,6S,8aR)-6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | 85fcb2e3-bc03-4f05-82c0-2d332deaec07 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1S,2R,4aS,5R,6S,8aR)-6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | CC1CCC2(C(C(CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)O)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H](CC[C@H]2[C@@]1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)O)C)C |
| InChI | InChI=1S/C24H32O4/c1-15-11-12-23(3)16(2)19(25)8-9-21(23)24(15,4)14-27-18-7-5-17-6-10-22(26)28-20(17)13-18/h5-7,10,13,15-16,19,21,25H,8-9,11-12,14H2,1-4H3/t15-,16+,19+,21-,23-,24+/m1/s1 |
| InChI Key | VZHMLYJMPGDZPE-IWPDOKDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-[[(1S,2R,4aS,5R,6S,8aR)-6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/daebca00-8512-11ee-ba08-cdda3c797962.jpg "2D Structure of 7-[[(1S,2R,4aS,5R,6S,8aR)-6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.5425 | 54.25% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8048 | 80.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.8648 | 86.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | - | 0.4934 | 49.34% |
| P-glycoprotein substrate | - | 0.7078 | 70.78% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7893 | 78.93% |
| CYP3A4 inhibition | - | 0.6316 | 63.16% |
| CYP2C9 inhibition | - | 0.6380 | 63.80% |
| CYP2C19 inhibition | - | 0.5453 | 54.53% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | + | 0.6356 | 63.56% |
| CYP2C8 inhibition | + | 0.4864 | 48.64% |
| CYP inhibitory promiscuity | - | 0.9049 | 90.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | - | 0.7449 | 74.49% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9227 | 92.27% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7002 | 70.02% |
| skin sensitisation | - | 0.9344 | 93.44% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8622 | 86.22% |
| Acute Oral Toxicity (c) | III | 0.3821 | 38.21% |
| Estrogen receptor binding | + | 0.8852 | 88.52% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.7710 | 77.10% |
| Glucocorticoid receptor binding | + | 0.7415 | 74.15% |
| Aromatase binding | + | 0.7724 | 77.24% |
| PPAR gamma | + | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 98.31% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.29% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.51% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.17% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.96% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.92% | 97.53% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.19% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.02% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.44% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.06% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.10% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.28% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.90% | 97.33% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 80.24% | 88.00% |
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 | 101321345 |
| LOTUS | LTS0145377 |
| wikiData | Q105299770 |