(3S,4S,7R,8S,9R,10S,11R,13S,15S)-3,7,15-trimethyl-13-propan-2-yl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol
| Internal ID | 861d04df-db45-4f80-b665-56d7bc6110cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,4S,7R,8S,9R,10S,11R,13S,15S)-3,7,15-trimethyl-13-propan-2-yl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12+,13-,14+,15+,16-,17+,18?,19-,20-/m1/s1 |
| InChI Key | KFWCNRCQYZWAFT-DEOAXKMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| Q27155196 |
![2D Structure of (3S,4S,7R,8S,9R,10S,11R,13S,15S)-3,7,15-trimethyl-13-propan-2-yl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol](https://plantaedb.com/storage/docs/compounds/2023/11/5026c260-847d-11ee-8538-1d582b049ad0.jpg "2D Structure of (3S,4S,7R,8S,9R,10S,11R,13S,15S)-3,7,15-trimethyl-13-propan-2-yl-14,16-dioxahexacyclo[7.6.1.02,13.03,11.04,8.010,15]hexadecane-1,4,8,9,10,11-hexol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7576 | 75.76% |
| Caco-2 | - | 0.7556 | 75.56% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5188 | 51.88% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | - | 0.8189 | 81.89% |
| P-glycoprotein substrate | - | 0.6567 | 65.67% |
| CYP3A4 substrate | + | 0.6336 | 63.36% |
| CYP2C9 substrate | - | 0.5883 | 58.83% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.9088 | 90.88% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8597 | 85.97% |
| CYP2C8 inhibition | - | 0.8077 | 80.77% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5752 | 57.52% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.6018 | 60.18% |
| Skin corrosion | - | 0.8636 | 86.36% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5580 | 55.80% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5562 | 55.62% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4910 | 49.10% |
| Acute Oral Toxicity (c) | III | 0.4080 | 40.80% |
| Estrogen receptor binding | + | 0.6671 | 66.71% |
| Androgen receptor binding | + | 0.7063 | 70.63% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | - | 0.5149 | 51.49% |
| Aromatase binding | + | 0.7025 | 70.25% |
| PPAR gamma | + | 0.5378 | 53.78% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8087 | 80.87% |
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 | 98.22% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.54% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.78% | 97.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.03% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.14% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.96% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.82% | 96.47% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.70% | 97.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.13% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.04% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.60% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.51% | 98.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.45% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.05% | 95.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.87% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.71% | 97.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
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 | 139031772 |
| LOTUS | LTS0193858 |
| wikiData | Q27155196 |