(2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
| Internal ID | 1c602df5-73ae-41ba-b875-31a4df700d00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one |
| SMILES (Canonical) | CC1(CCC(O1)C2(C3(CCC4(C3(CC=C5C4=CCC6C5(CCC(C6(C)C)O)C)C(=O)O2)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC=C3C2=CC[C@@]45[C@]3(CC[C@@]4([C@@](OC5=O)(C)[C@H]6CCC(O6)(C)C)O)C)(C)C)O |
| InChI | InChI=1S/C30H44O5/c1-24(2)13-12-22(34-24)28(7)30(33)17-16-27(6)19-8-9-20-25(3,4)21(31)11-14-26(20,5)18(19)10-15-29(27,30)23(32)35-28/h8,10,20-22,31,33H,9,11-17H2,1-7H3/t20-,21-,22+,26+,27-,28+,29+,30-/m0/s1 |
| InChI Key | JFAWPWREDBAIMY-BBDIDADBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/c95ce850-833e-11ee-9dd9-79b9958bfe3d.jpg "2D Structure of (2S,5R,6R,9R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,16-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.5407 | 54.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.8928 | 89.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein inhibitior | + | 0.5814 | 58.14% |
| P-glycoprotein substrate | - | 0.6395 | 63.95% |
| CYP3A4 substrate | + | 0.6935 | 69.35% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.7334 | 73.34% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.8785 | 87.85% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8467 | 84.67% |
| CYP2C8 inhibition | - | 0.5647 | 56.47% |
| CYP inhibitory promiscuity | - | 0.8885 | 88.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4253 | 42.53% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | + | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | I | 0.7266 | 72.66% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.7653 | 76.53% |
| Thyroid receptor binding | + | 0.7302 | 73.02% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | + | 0.7448 | 74.48% |
| PPAR gamma | + | 0.5577 | 55.77% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.79% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.75% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.16% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.67% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.41% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.57% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.21% | 97.09% |
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 | 163007659 |
| LOTUS | LTS0030072 |
| wikiData | Q105126565 |