(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one
| Internal ID | 1be9e06c-39fc-438f-b504-b095bc6aff0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one |
| SMILES (Canonical) | CC1CCC2C(CC2(C)CCC(=O)C(C)C)C(=C)CCC1=O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@H](C[C@]2(C)CCC(=O)C(C)C)C(=C)CCC1=O |
| InChI | InChI=1S/C20H32O2/c1-13(2)18(21)10-11-20(5)12-16-14(3)7-9-19(22)15(4)6-8-17(16)20/h13,15-17H,3,6-12H2,1-2,4-5H3/t15-,16-,17-,20-/m0/s1 |
| InChI Key | SMNZXLXIDCNTEY-BOSXTWCSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r6s9s10s-610-dimethyl-2-methylidene-10-4-methyl-3-oxopentylbicyclo720undecan-5-one.jpg "2D Structure of (1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6446 | 64.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6091 | 60.91% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | - | 0.3519 | 35.19% |
| OATP1B3 inhibitior | - | 0.3811 | 38.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5536 | 55.36% |
| P-glycoprotein inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein substrate | - | 0.7898 | 78.98% |
| CYP3A4 substrate | + | 0.6050 | 60.50% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.7522 | 75.22% |
| CYP2C9 inhibition | - | 0.7974 | 79.74% |
| CYP2C19 inhibition | - | 0.6690 | 66.90% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.6594 | 65.94% |
| CYP2C8 inhibition | - | 0.8378 | 83.78% |
| CYP inhibitory promiscuity | - | 0.8849 | 88.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9539 | 95.39% |
| Eye irritation | - | 0.6475 | 64.75% |
| Skin irritation | + | 0.5471 | 54.71% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5892 | 58.92% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6084 | 60.84% |
| skin sensitisation | + | 0.7718 | 77.18% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5059 | 50.59% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8144 | 81.44% |
| Acute Oral Toxicity (c) | III | 0.7488 | 74.88% |
| Estrogen receptor binding | + | 0.5567 | 55.67% |
| Androgen receptor binding | - | 0.5288 | 52.88% |
| Thyroid receptor binding | + | 0.5429 | 54.29% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | - | 0.5319 | 53.19% |
| PPAR gamma | - | 0.5682 | 56.82% |
| Honey bee toxicity | - | 0.8649 | 86.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.39% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.27% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.57% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.59% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.51% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.45% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.08% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25210063 |
| LOTUS | LTS0221852 |
| wikiData | Q105256043 |