(1S,7S,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
| Internal ID | f820ec35-efba-4ef3-b54b-1f67569e92ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids |
| IUPAC Name | (1S,7S,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one |
| SMILES (Canonical) | CC1=CCC2C(CCC2(CC3=C(C(=O)CC13)C)C)C(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@H](CC[C@]2(CC3=C(C(=O)C[C@@H]13)C)C)C(C)C |
| InChI | InChI=1S/C20H30O/c1-12(2)15-8-9-20(5)11-17-14(4)19(21)10-16(17)13(3)6-7-18(15)20/h6,12,15-16,18H,7-11H2,1-5H3/t15-,16-,18+,20-/m0/s1 |
| InChI Key | INDQHMQHKNSFDS-YTXYEVPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,7S,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s7s11r12s-148-trimethyl-12-propan-2-yltricyclo930037tetradeca-38-dien-5-one.jpg "2D Structure of (1S,7S,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9206 | 92.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4741 | 47.41% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5106 | 51.06% |
| P-glycoprotein inhibitior | - | 0.6510 | 65.10% |
| P-glycoprotein substrate | - | 0.7734 | 77.34% |
| CYP3A4 substrate | + | 0.5873 | 58.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9206 | 92.06% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.7678 | 76.78% |
| CYP2C8 inhibition | - | 0.8143 | 81.43% |
| CYP inhibitory promiscuity | - | 0.8795 | 87.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4787 | 47.87% |
| Eye corrosion | - | 0.9602 | 96.02% |
| Eye irritation | - | 0.8925 | 89.25% |
| Skin irritation | + | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8745 | 87.45% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5594 | 55.94% |
| skin sensitisation | + | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4506 | 45.06% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | - | 0.5666 | 56.66% |
| Androgen receptor binding | + | 0.6691 | 66.91% |
| Thyroid receptor binding | + | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | + | 0.5390 | 53.90% |
| Aromatase binding | - | 0.6707 | 67.07% |
| PPAR gamma | + | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.7516 | 75.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9727 | 97.27% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha |
28 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.68% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.10% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.25% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.39% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.38% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.81% | 86.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.71% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.78% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.15% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.62% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.35% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.09% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163046633 |
| LOTUS | LTS0225720 |
| wikiData | Q105116120 |