8,15-Dihydroxy-5,9-dimethyl-14-methylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 7955faee-16cc-467b-bd1b-0c5d0a1ecea6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC1(CCC(C2(C1CC(C34C2CCC(C3)C(=C)C4O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C(=O)O |
| SMILES (Isomeric) | CC1(CCC(C2(C1CC(C34C2CCC(C3)C(=C)C4O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C(=O)O |
| InChI | InChI=1S/C26H40O10/c1-11-12-4-5-14-25(3)15(24(2,23(33)34)7-6-16(25)28)8-17(26(14,9-12)21(11)32)36-22-20(31)19(30)18(29)13(10-27)35-22/h12-22,27-32H,1,4-10H2,2-3H3,(H,33,34) |
| InChI Key | GSYQWZOSLUEAHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O10 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 8,15-Dihydroxy-5,9-dimethyl-14-methylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1e89e60-864a-11ee-99a6-09189d4b4b7f.jpg "2D Structure of 8,15-Dihydroxy-5,9-dimethyl-14-methylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8210 | 82.10% |
| Caco-2 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7127 | 71.27% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8666 | 86.66% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7422 | 74.22% |
| BSEP inhibitior | - | 0.6092 | 60.92% |
| P-glycoprotein inhibitior | - | 0.6438 | 64.38% |
| P-glycoprotein substrate | - | 0.7070 | 70.70% |
| CYP3A4 substrate | + | 0.6914 | 69.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.8642 | 86.42% |
| CYP2C9 inhibition | - | 0.8166 | 81.66% |
| CYP2C19 inhibition | - | 0.8382 | 83.82% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | + | 0.5658 | 56.58% |
| CYP inhibitory promiscuity | - | 0.9264 | 92.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7498 | 74.98% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.4897 | 48.97% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.7640 | 76.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7744 | 77.44% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6018 | 60.18% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | I | 0.4346 | 43.46% |
| Estrogen receptor binding | + | 0.6683 | 66.83% |
| Androgen receptor binding | + | 0.6497 | 64.97% |
| Thyroid receptor binding | + | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.6345 | 63.45% |
| Aromatase binding | + | 0.7066 | 70.66% |
| PPAR gamma | + | 0.6266 | 62.66% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 95.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.61% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.75% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.84% | 82.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.47% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.30% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.27% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.18% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.98% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
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 | 72778348 |
| LOTUS | LTS0245993 |
| wikiData | Q105018282 |