(1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.3.0.02,6]decan-1-ol
| Internal ID | 323edaa9-1172-447f-90ad-eed87392d554 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | (1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.3.0.02,6]decan-1-ol |
| SMILES (Canonical) | CC1CCC2(C1C3C2(CCC3C(=CCC=C(C)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@@H]1[C@H]3[C@@]2(CC[C@H]3/C(=C\CC=C(C)C)/C)C)O |
| InChI | InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-10-11-19(5)18(16)17-15(4)9-12-20(17,19)21/h7-8,15-18,21H,6,9-12H2,1-5H3/b14-8-/t15-,16+,17+,18+,19+,20-/m1/s1 |
| InChI Key | ABBBIIRUFWQHEW-KKOSVCOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.3.0.02,6]decan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s5r6s7s8r-28-dimethyl-5-2z-6-methylhepta-25-dien-2-yltricyclo530026decan-1-ol.jpg "2D Structure of (1R,2S,5R,6S,7S,8R)-2,8-dimethyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.3.0.02,6]decan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7737 | 77.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.5436 | 54.36% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6904 | 69.04% |
| P-glycoprotein inhibitior | - | 0.8195 | 81.95% |
| P-glycoprotein substrate | - | 0.7661 | 76.61% |
| CYP3A4 substrate | + | 0.5828 | 58.28% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.7297 | 72.97% |
| CYP2C19 inhibition | - | 0.7782 | 77.82% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | - | 0.7763 | 77.63% |
| CYP inhibitory promiscuity | - | 0.7634 | 76.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.9681 | 96.81% |
| Skin irritation | + | 0.6436 | 64.36% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4342 | 43.42% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5385 | 53.85% |
| skin sensitisation | + | 0.5848 | 58.48% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8362 | 83.62% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | + | 0.6840 | 68.40% |
| Androgen receptor binding | + | 0.7447 | 74.47% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | + | 0.6552 | 65.52% |
| Aromatase binding | - | 0.5692 | 56.92% |
| PPAR gamma | + | 0.6261 | 62.61% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.14% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.51% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.44% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.92% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.76% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.58% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.02% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.68% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.48% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.43% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23428085 |
| LOTUS | LTS0089903 |
| wikiData | Q104908511 |