(3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
| Internal ID | 9c081907-e877-4c80-b047-f84d8c4c2792 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC2=C(C(=O)C3(CCCC3(C2)C)C)CC(C)(C)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/CC2=C(C(=O)[C@]3(CCC[C@@]3(C2)C)C)CC(C)(C)O)OC |
| InChI | InChI=1S/C28H40O4/c1-18(9-10-20-15-22(32-7)14-19(2)24(20)29)13-21-16-27(5)11-8-12-28(27,6)25(30)23(21)17-26(3,4)31/h9,14-15,29,31H,8,10-13,16-17H2,1-7H3/b18-9+/t27-,28-/m1/s1 |
| InChI Key | FFNCYUFWSPYUFV-FIAZMKCYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/70f8d970-8686-11ee-ab28-b7fa098be15e.jpg "2D Structure of (3aS,7aR)-6-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-5-(2-hydroxy-2-methylpropyl)-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8589 | 85.89% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.8270 | 82.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | - | 0.5138 | 51.38% |
| P-glycoprotein substrate | - | 0.6695 | 66.95% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.5358 | 53.58% |
| CYP2C9 inhibition | - | 0.5765 | 57.65% |
| CYP2C19 inhibition | - | 0.6546 | 65.46% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | + | 0.5529 | 55.29% |
| CYP2C8 inhibition | + | 0.6277 | 62.77% |
| CYP inhibitory promiscuity | - | 0.5864 | 58.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.8445 | 84.45% |
| Skin irritation | - | 0.6540 | 65.40% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7255 | 72.55% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | - | 0.7639 | 76.39% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | IV | 0.3598 | 35.98% |
| Estrogen receptor binding | + | 0.8907 | 89.07% |
| Androgen receptor binding | + | 0.7442 | 74.42% |
| Thyroid receptor binding | + | 0.7179 | 71.79% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | + | 0.7584 | 75.84% |
| PPAR gamma | + | 0.7324 | 73.24% |
| Honey bee toxicity | - | 0.8470 | 84.70% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 99.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.68% | 92.68% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.44% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.18% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.13% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.54% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.92% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.04% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.19% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.64% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.22% | 96.77% |
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 | 25155861 |
| LOTUS | LTS0089869 |
| wikiData | Q104994581 |