[3-Hydroxy-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)-1-tricyclo[5.3.0.02,6]decanyl] acetate
| Internal ID | efc7daa5-ee21-4d64-be2f-611fae6dc9f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | [3-hydroxy-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)-1-tricyclo[5.3.0.02,6]decanyl] acetate |
| SMILES (Canonical) | CC1CCC2(C1C3C2(C(CC3C(=C)CCC=C(C)C)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CCC2(C1C3C2(C(CC3C(=C)CCC=C(C)C)O)C)OC(=O)C |
| InChI | InChI=1S/C22H34O3/c1-13(2)8-7-9-14(3)17-12-18(24)21(6)20(17)19-15(4)10-11-22(19,21)25-16(5)23/h8,15,17-20,24H,3,7,9-12H2,1-2,4-6H3 |
| InChI Key | HDRZEVQYUJGYHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)-1-tricyclo[5.3.0.02,6]decanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-28-dimethyl-5-6-methylhepta-15-dien-2-yl-1-tricyclo530026decanyl-acetate.jpg "2D Structure of [3-Hydroxy-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)-1-tricyclo[5.3.0.02,6]decanyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6263 | 62.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5994 | 59.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.8218 | 82.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7013 | 70.13% |
| P-glycoprotein substrate | - | 0.7401 | 74.01% |
| CYP3A4 substrate | + | 0.6550 | 65.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7883 | 78.83% |
| CYP2C9 inhibition | - | 0.6271 | 62.71% |
| CYP2C19 inhibition | - | 0.6512 | 65.12% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.6437 | 64.37% |
| CYP2C8 inhibition | - | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.9053 | 90.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | + | 0.6111 | 61.11% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4530 | 45.30% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5370 | 53.70% |
| skin sensitisation | - | 0.6278 | 62.78% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4552 | 45.52% |
| Acute Oral Toxicity (c) | I | 0.3284 | 32.84% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.7478 | 74.78% |
| Thyroid receptor binding | + | 0.6311 | 63.11% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | + | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.6459 | 64.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.94% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.82% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.49% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.27% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.95% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.32% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.66% | 97.53% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.66% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.37% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.09% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.14% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.74% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.44% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.95% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.79% | 98.95% |
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 | 163044546 |
| LOTUS | LTS0157624 |
| wikiData | Q105026506 |