[2-(2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-4-yl]methyl acetate
| Internal ID | d6d4633b-ab1a-4a80-b1b9-869e136239a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [2-(2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-4-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2C(CC1=O)C(=CC(O2)C3C4(CCCC(C4C=CC3(C)O)(C)C)C)COC(=O)C |
| SMILES (Isomeric) | CC1=CC2C(CC1=O)C(=CC(O2)C3C4(CCCC(C4C=CC3(C)O)(C)C)C)COC(=O)C |
| InChI | InChI=1S/C27H38O5/c1-16-12-21-19(14-20(16)29)18(15-31-17(2)28)13-22(32-21)24-26(5)10-7-9-25(3,4)23(26)8-11-27(24,6)30/h8,11-13,19,21-24,30H,7,9-10,14-15H2,1-6H3 |
| InChI Key | WQWLFFAOBHUZOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2-(2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/632a2030-85f1-11ee-abe4-79e65797025c.jpg "2D Structure of [2-(2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-7-methyl-6-oxo-2,4a,5,8a-tetrahydrochromen-4-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.5937 | 59.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8747 | 87.47% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8085 | 80.85% |
| OATP1B3 inhibitior | + | 0.8330 | 83.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | + | 0.7588 | 75.88% |
| P-glycoprotein substrate | - | 0.6617 | 66.17% |
| CYP3A4 substrate | + | 0.6940 | 69.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9154 | 91.54% |
| CYP3A4 inhibition | - | 0.7935 | 79.35% |
| CYP2C9 inhibition | - | 0.7733 | 77.33% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.6508 | 65.08% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7989 | 79.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6835 | 68.35% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.5973 | 59.73% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5201 | 52.01% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5731 | 57.31% |
| Acute Oral Toxicity (c) | III | 0.5541 | 55.41% |
| Estrogen receptor binding | + | 0.8634 | 86.34% |
| Androgen receptor binding | + | 0.6408 | 64.08% |
| Thyroid receptor binding | + | 0.6234 | 62.34% |
| Glucocorticoid receptor binding | + | 0.8531 | 85.31% |
| Aromatase binding | + | 0.6626 | 66.26% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.7997 | 79.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.75% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.61% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.46% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.86% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.73% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75237023 |
| LOTUS | LTS0047408 |
| wikiData | Q105311030 |