9,12-Dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-8,18,19,20,22-pentol
| Internal ID | a574b65e-eb68-417b-bdfd-aad3383c4874 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-8,18,19,20,22-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O7/c1-11(2)13-9-15(26)23(4)8-7-22(3)14(16(13)23)6-5-12-17-19(22)32-21-25(17,30)20(28)24(29,10-31-21)18(12)27/h5,11,14-15,17-21,26-30H,6-10H2,1-4H3 |
| InChI Key | IJUFWWPDIZCNFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9,12-Dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-8,18,19,20,22-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/73401ce0-8503-11ee-8d79-bbfb5ed4a9c0.jpg "2D Structure of 9,12-Dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-8,18,19,20,22-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.7018 | 70.18% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7484 | 74.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5096 | 50.96% |
| P-glycoprotein inhibitior | - | 0.7187 | 71.87% |
| P-glycoprotein substrate | - | 0.5171 | 51.71% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 0.7865 | 78.65% |
| CYP2D6 substrate | - | 0.8132 | 81.32% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8690 | 86.90% |
| CYP2C8 inhibition | - | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.5164 | 51.64% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6589 | 65.89% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5468 | 54.68% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4785 | 47.85% |
| Acute Oral Toxicity (c) | III | 0.6201 | 62.01% |
| Estrogen receptor binding | + | 0.6547 | 65.47% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | + | 0.6426 | 64.26% |
| Glucocorticoid receptor binding | + | 0.6579 | 65.79% |
| Aromatase binding | + | 0.6253 | 62.53% |
| PPAR gamma | + | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.7796 | 77.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 | 97.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.19% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.87% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.10% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.29% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
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 | 163010488 |
| LOTUS | LTS0072562 |
| wikiData | Q104168863 |