(1R,2S,3'S,4R,5'S,6S,8S,9S,12R,13S,16S,18R)-3',5',9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
| Internal ID | dfb2ebc6-64ee-493f-a560-00aa7d9af925 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2S,3'S,4R,5'S,6S,8S,9S,12R,13S,16S,18R)-3',5',9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O3/c1-16-11-17(2)27(29-15-16)14-23-24(30-27)13-22-20-6-5-18-12-19(28)7-9-25(18,3)21(20)8-10-26(22,23)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22-,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | REGABMXOVFDEIY-MFEXBOQXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3'S,4R,5'S,6S,8S,9S,12R,13S,16S,18R)-3',5',9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/988fffe0-85bd-11ee-b4d5-4d2eefe86bb9.jpg "2D Structure of (1R,2S,3'S,4R,5'S,6S,8S,9S,12R,13S,16S,18R)-3',5',9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.4881 | 48.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5102 | 51.02% |
| BSEP inhibitior | - | 0.6262 | 62.62% |
| P-glycoprotein inhibitior | - | 0.6238 | 62.38% |
| P-glycoprotein substrate | - | 0.5248 | 52.48% |
| CYP3A4 substrate | + | 0.7349 | 73.49% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7331 | 73.31% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8882 | 88.82% |
| CYP2C8 inhibition | - | 0.5780 | 57.80% |
| CYP inhibitory promiscuity | - | 0.9723 | 97.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.7608 | 76.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5133 | 51.33% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6706 | 67.06% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6557 | 65.57% |
| Acute Oral Toxicity (c) | III | 0.4930 | 49.30% |
| Estrogen receptor binding | + | 0.7902 | 79.02% |
| Androgen receptor binding | + | 0.6818 | 68.18% |
| Thyroid receptor binding | + | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | + | 0.8426 | 84.26% |
| Aromatase binding | + | 0.7417 | 74.17% |
| PPAR gamma | + | 0.5634 | 56.34% |
| Honey bee toxicity | - | 0.6615 | 66.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7906 | 79.06% |
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 | 93.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.84% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.41% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 90.81% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.17% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.88% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.46% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.26% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.70% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.24% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.94% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.49% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.78% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.16% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.00% | 98.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.20% | 97.28% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.14% | 92.78% |
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 | 162952528 |
| LOTUS | LTS0237611 |
| wikiData | Q105234850 |