(4aS,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene
| Internal ID | 41c9de16-7770-48f8-b094-4999f3d54016 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C |
| InChI | InChI=1S/C30H48/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h10-11,23-24H,9,12-20H2,1-8H3/t23-,24+,27+,28-,29+,30+/m0/s1 |
| InChI Key | OOVSUFZRKGCLKQ-RBXQBWMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48 |
| Molecular Weight | 408.70 g/mol |
| Exact Mass | 408.375601531 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 9.12 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 54411-26-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7226 | 72.26% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6465 | 64.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.8746 | 87.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8459 | 84.59% |
| P-glycoprotein inhibitior | - | 0.5330 | 53.30% |
| P-glycoprotein substrate | - | 0.8034 | 80.34% |
| CYP3A4 substrate | + | 0.6370 | 63.70% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7885 | 78.85% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.7317 | 73.17% |
| CYP2C19 inhibition | - | 0.6019 | 60.19% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8422 | 84.22% |
| CYP2C8 inhibition | - | 0.5758 | 57.58% |
| CYP inhibitory promiscuity | - | 0.5141 | 51.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4857 | 48.57% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | - | 0.9098 | 90.98% |
| Skin irritation | - | 0.6920 | 69.20% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7153 | 71.53% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.8341 | 83.41% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6625 | 66.25% |
| Acute Oral Toxicity (c) | III | 0.6528 | 65.28% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | + | 0.7997 | 79.97% |
| Glucocorticoid receptor binding | + | 0.8070 | 80.70% |
| Aromatase binding | + | 0.7238 | 72.38% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.02% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.92% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.16% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.81% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.49% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.33% | 92.94% |
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 | 22296785 |
| LOTUS | LTS0106583 |
| wikiData | Q105195666 |