(1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
| Internal ID | 2cc9611a-19f8-46f3-a978-5073d110ba26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O6/c1-24(2)12-11-22(35-24)28(7)29(34)15-14-27(6)17-8-9-19-25(3,4)20(31)10-13-26(19,5)18(17)16-21(32)30(27,29)23(33)36-28/h16-17,19-22,31-32,34H,8-15H2,1-7H3/t17-,19-,20-,21+,22+,26+,27-,28-,29-,30-/m0/s1 |
| InChI Key | NLEDIBWJOFQRQQ-GVHGHSFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/7d9bdd60-8593-11ee-8ccc-fbbccb9d41d7.jpg "2D Structure of (1R,2S,5R,6S,9R,10R,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.5587 | 55.87% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7805 | 78.05% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8724 | 87.24% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.5574 | 55.74% |
| P-glycoprotein inhibitior | - | 0.4429 | 44.29% |
| P-glycoprotein substrate | - | 0.6470 | 64.70% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.7379 | 73.79% |
| CYP2C9 inhibition | - | 0.8679 | 86.79% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8840 | 88.40% |
| CYP2C8 inhibition | - | 0.6529 | 65.29% |
| CYP inhibitory promiscuity | - | 0.8614 | 86.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4229 | 42.29% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | + | 0.5651 | 56.51% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6519 | 65.19% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7161 | 71.61% |
| Acute Oral Toxicity (c) | I | 0.6327 | 63.27% |
| Estrogen receptor binding | + | 0.7276 | 72.76% |
| Androgen receptor binding | + | 0.7685 | 76.85% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.6986 | 69.86% |
| PPAR gamma | + | 0.5837 | 58.37% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 90.19% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.64% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.51% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.70% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.77% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.01% | 97.25% |
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 | 162882009 |
| LOTUS | LTS0140299 |
| wikiData | Q105181295 |