(4aR,8aS)-3,3,8a-trimethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,4,4a,7,8-hexahydronaphthalene
| Internal ID | b2eaf1d9-22fc-4ddd-bf7b-d0657f580564 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR,8aS)-3,3,8a-trimethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,4,4a,7,8-hexahydronaphthalene |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC1=CCCC2(C1CC(CC2)(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CCC1=CCC[C@@]2([C@H]1CC(CC2)(C)C)C)/C)/C)C |
| InChI | InChI=1S/C29H48/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26-18-11-19-29(7)21-20-28(5,6)22-27(26)29/h12,14,16,18,27H,8-11,13,15,17,19-22H2,1-7H3/b24-14+,25-16+/t27-,29-/m0/s1 |
| InChI Key | XYEMYLXQAZGGOC-HCDHHJIDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48 |
| Molecular Weight | 396.70 g/mol |
| Exact Mass | 396.375601531 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 9.74 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (4aR,8aS)-3,3,8a-trimethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,4,4a,7,8-hexahydronaphthalene](https://plantaedb.com/storage/docs/compounds/2023/11/250496c0-8682-11ee-a2bf-557a36d0e43c.jpg "2D Structure of (4aR,8aS)-3,3,8a-trimethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,4,4a,7,8-hexahydronaphthalene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6964 | 69.64% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5619 | 56.19% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.8999 | 89.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | + | 0.8419 | 84.19% |
| P-glycoprotein substrate | - | 0.8282 | 82.82% |
| CYP3A4 substrate | + | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8582 | 85.82% |
| CYP2C9 inhibition | - | 0.7441 | 74.41% |
| CYP2C19 inhibition | - | 0.6454 | 64.54% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.8298 | 82.98% |
| CYP2C8 inhibition | - | 0.7966 | 79.66% |
| CYP inhibitory promiscuity | + | 0.5351 | 53.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4954 | 49.54% |
| Eye corrosion | - | 0.9351 | 93.51% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.6286 | 62.86% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9269 | 92.69% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6695 | 66.95% |
| skin sensitisation | + | 0.8833 | 88.33% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.7691 | 76.91% |
| Estrogen receptor binding | + | 0.6522 | 65.22% |
| Androgen receptor binding | - | 0.6104 | 61.04% |
| Thyroid receptor binding | + | 0.7397 | 73.97% |
| Glucocorticoid receptor binding | + | 0.6355 | 63.55% |
| Aromatase binding | + | 0.7101 | 71.01% |
| PPAR gamma | + | 0.7642 | 76.42% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 | 97.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.08% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.55% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.04% | 85.30% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.57% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
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 | 101990173 |
| LOTUS | LTS0048659 |
| wikiData | Q105344451 |