2,3,5,10,11,11abeta-Hexahydro-1,1-dimethyl-8-(1-methylethyl)-1H-dibenzo[a,d]cyclohepten-7-ol
| Internal ID | 558f34e1-60f4-4033-b055-706e7266abef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (11R)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraen-5-ol |
| SMILES (Canonical) | CC(C)C1=C(C=C2CC3=CCCC(C3CCC2=C1)(C)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C=C2CC3=CCCC([C@H]3CCC2=C1)(C)C)O |
| InChI | InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3/t18-/m0/s1 |
| InChI Key | GSLVTONCLQJXSA-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,3,5,10,11,11abeta-Hexahydro-1,1-dimethyl-8-(1-methylethyl)-1H-dibenzo[a,d]cyclohepten-7-ol](https://plantaedb.com/storage/docs/compounds/2023/07/235101111abeta-hexahydro-11-dimethyl-8-1-methylethyl-1h-dibenzoadcyclohepten-7-ol.jpg "2D Structure of 2,3,5,10,11,11abeta-Hexahydro-1,1-dimethyl-8-(1-methylethyl)-1H-dibenzo[a,d]cyclohepten-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8965 | 89.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6319 | 63.19% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5670 | 56.70% |
| P-glycoprotein inhibitior | - | 0.7814 | 78.14% |
| P-glycoprotein substrate | - | 0.7118 | 71.18% |
| CYP3A4 substrate | + | 0.5466 | 54.66% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | + | 0.3979 | 39.79% |
| CYP3A4 inhibition | - | 0.8132 | 81.32% |
| CYP2C9 inhibition | - | 0.5103 | 51.03% |
| CYP2C19 inhibition | + | 0.7815 | 78.15% |
| CYP2D6 inhibition | - | 0.8559 | 85.59% |
| CYP1A2 inhibition | + | 0.7568 | 75.68% |
| CYP2C8 inhibition | - | 0.5799 | 57.99% |
| CYP inhibitory promiscuity | + | 0.6015 | 60.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.7738 | 77.38% |
| Skin irritation | - | 0.5570 | 55.70% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7900 | 79.00% |
| Micronuclear | - | 0.9541 | 95.41% |
| Hepatotoxicity | + | 0.5721 | 57.21% |
| skin sensitisation | - | 0.5682 | 56.82% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7778 | 77.78% |
| Acute Oral Toxicity (c) | III | 0.6619 | 66.19% |
| Estrogen receptor binding | + | 0.6875 | 68.75% |
| Androgen receptor binding | - | 0.5818 | 58.18% |
| Thyroid receptor binding | + | 0.7846 | 78.46% |
| Glucocorticoid receptor binding | + | 0.6545 | 65.45% |
| Aromatase binding | + | 0.5734 | 57.34% |
| PPAR gamma | + | 0.8223 | 82.23% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.57% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.69% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.85% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.31% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.21% | 93.40% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 87.04% | 93.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.34% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.00% | 91.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.98% | 96.77% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.74% | 99.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.67% | 91.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.08% | 96.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.70% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.38% | 93.03% |
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