(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
| Internal ID | f834cc4c-8d67-4591-b836-f6219c92a7bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-29(7)21-12-20-28(5,6)26(29)19-22-30(27,8)31/h13,15,17,26-27,31H,9-12,14,16,18-22H2,1-8H3/b24-15+,25-17+/t26-,27-,29+,30-/m1/s1 |
| InChI Key | GGYNVIDANVHEJO-BQURYMDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 9.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ec1542c0-85b0-11ee-91e3-51fa8661ec2d.jpg "2D Structure of (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6343 | 63.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein substrate | - | 0.8675 | 86.75% |
| CYP3A4 substrate | + | 0.6141 | 61.41% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7437 | 74.37% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.7407 | 74.07% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8871 | 88.71% |
| CYP2C8 inhibition | - | 0.6921 | 69.21% |
| CYP inhibitory promiscuity | - | 0.6662 | 66.62% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | + | 0.5936 | 59.36% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8032 | 80.32% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6524 | 65.24% |
| skin sensitisation | + | 0.7138 | 71.38% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4696 | 46.96% |
| Acute Oral Toxicity (c) | III | 0.8676 | 86.76% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | - | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.6805 | 68.05% |
| Glucocorticoid receptor binding | + | 0.6727 | 67.27% |
| Aromatase binding | + | 0.6781 | 67.81% |
| PPAR gamma | + | 0.8117 | 81.17% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.07% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.02% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.72% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.84% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.99% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.84% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 84.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.13% | 97.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.50% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.27% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.33% | 97.93% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.64% | 98.99% |
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 | 163082351 |
| LOTUS | LTS0166123 |
| wikiData | Q105008375 |