(2S,5S,6S,9S,13S,16S,18S)-6-[(2R)-5,5-dimethyloxolan-2-yl]-16-hydroxy-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 | 107a9651-0202-43c5-be03-1219bb0415f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,5S,6S,9S,13S,16S,18S)-6-[(2R)-5,5-dimethyloxolan-2-yl]-16-hydroxy-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(C3CCC4(C3(CC=C5C4=CCC6C5(CCC(C6(C)C)O)C)C(=O)O2)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@H]1CC=C3C2=CC[C@@]45[C@]3(CC[C@@H]4[C@@](OC5=O)(C)[C@H]6CCC(O6)(C)C)C)(C)C)O |
| InChI | InChI=1S/C30H44O4/c1-25(2)14-13-23(33-25)29(7)21-11-16-28(6)19-8-9-20-26(3,4)22(31)12-15-27(20,5)18(19)10-17-30(21,28)24(32)34-29/h8,10,20-23,31H,9,11-17H2,1-7H3/t20-,21-,22+,23-,27-,28+,29+,30-/m1/s1 |
| InChI Key | IQOVFEBNUSZOPR-KVOQZSJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,5S,6S,9S,13S,16S,18S)-6-[(2R)-5,5-dimethyloxolan-2-yl]-16-hydroxy-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/2023/11/6c2daff0-8541-11ee-aa3b-8b986d1798ba.jpg "2D Structure of (2S,5S,6S,9S,13S,16S,18S)-6-[(2R)-5,5-dimethyloxolan-2-yl]-16-hydroxy-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 | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5683 | 56.83% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8475 | 84.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.8695 | 86.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.7783 | 77.83% |
| P-glycoprotein inhibitior | + | 0.6592 | 65.92% |
| P-glycoprotein substrate | - | 0.6598 | 65.98% |
| CYP3A4 substrate | + | 0.6754 | 67.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.6945 | 69.45% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.8117 | 81.17% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | + | 0.4704 | 47.04% |
| CYP inhibitory promiscuity | - | 0.8896 | 88.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4487 | 44.87% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | + | 0.5762 | 57.62% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7832 | 78.32% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7653 | 76.53% |
| Acute Oral Toxicity (c) | III | 0.5237 | 52.37% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | + | 0.7598 | 75.98% |
| Glucocorticoid receptor binding | + | 0.8317 | 83.17% |
| Aromatase binding | + | 0.7775 | 77.75% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.7645 | 76.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 95.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.94% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.63% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.47% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.79% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.76% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.80% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.05% | 95.93% |
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 | 163030840 |
| LOTUS | LTS0275435 |
| wikiData | Q105118106 |