(1S,2R,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
| Internal ID | 371cce60-eecb-4937-945d-5a804656d86c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-16-13-19(25-27(4,5)34-25)33-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31H,9-15H2,1-8H3/t16-,18+,19+,20?,21+,24+,25-,28+,29+,30+/m1/s1 |
| InChI Key | ZMEUSLGYHAOCDR-AOEPSZKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one](https://plantaedb.com/storage/docs/compounds/2023/07/864bf060-260e-11ee-a291-f9a690539267.jpg "2D Structure of (1S,2R,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5696 | 56.96% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7584 | 75.84% |
| OATP2B1 inhibitior | - | 0.7210 | 72.10% |
| OATP1B1 inhibitior | + | 0.8132 | 81.32% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | + | 0.5849 | 58.49% |
| P-glycoprotein inhibitior | - | 0.4592 | 45.92% |
| P-glycoprotein substrate | - | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 0.8226 | 82.26% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.6980 | 69.80% |
| CYP2C9 inhibition | - | 0.8623 | 86.23% |
| CYP2C19 inhibition | - | 0.8638 | 86.38% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.7680 | 76.80% |
| CYP2C8 inhibition | + | 0.4736 | 47.36% |
| CYP inhibitory promiscuity | - | 0.9167 | 91.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5382 | 53.82% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9248 | 92.48% |
| Skin irritation | + | 0.5094 | 50.94% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5412 | 54.12% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7816 | 78.16% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7123 | 71.23% |
| Acute Oral Toxicity (c) | III | 0.3617 | 36.17% |
| Estrogen receptor binding | + | 0.7143 | 71.43% |
| Androgen receptor binding | + | 0.7295 | 72.95% |
| Thyroid receptor binding | + | 0.6652 | 66.52% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.7287 | 72.87% |
| PPAR gamma | + | 0.6074 | 60.74% |
| Honey bee toxicity | - | 0.7586 | 75.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 | 98.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.23% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.96% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.91% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.87% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.98% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.75% | 97.05% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.47% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.06% | 95.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 81.38% | 96.01% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.79% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.57% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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