(1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one
| Internal ID | 06664f6b-75de-4da2-909d-c1a068335402 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7/c1-10-5-6-17(23)16(4)8-14(22)27-15(10)20(17,26)19(25)12(3)13(11(2)9-21)7-18(16,19)24/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11+,15+,16-,17-,18+,19+,20+/m0/s1 |
| InChI Key | WEMMFYQBUDJVPE-QDJFGCNTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/22875e60-7f5c-11ee-bbcb-45231b1be439.jpg "2D Structure of (1R,5R,6S,9S,10R,11R,15R)-9,10,11,15-tetrahydroxy-13-[(2S)-1-hydroxypropan-2-yl]-1,6,12-trimethyl-4-oxatetracyclo[7.6.0.05,10.011,15]pentadec-12-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9100 | 91.00% |
| Caco-2 | - | 0.6545 | 65.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6879 | 68.79% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5885 | 58.85% |
| BSEP inhibitior | - | 0.7007 | 70.07% |
| P-glycoprotein inhibitior | - | 0.8122 | 81.22% |
| P-glycoprotein substrate | - | 0.7130 | 71.30% |
| CYP3A4 substrate | + | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.7598 | 75.98% |
| CYP2C19 inhibition | - | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.8064 | 80.64% |
| CYP2C8 inhibition | - | 0.9341 | 93.41% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | + | 0.5356 | 53.56% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6891 | 68.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4623 | 46.23% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6011 | 60.11% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | III | 0.4851 | 48.51% |
| Estrogen receptor binding | + | 0.7173 | 71.73% |
| Androgen receptor binding | + | 0.7148 | 71.48% |
| Thyroid receptor binding | + | 0.6118 | 61.18% |
| Glucocorticoid receptor binding | + | 0.6139 | 61.39% |
| Aromatase binding | + | 0.7013 | 70.13% |
| PPAR gamma | - | 0.5625 | 56.25% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.28% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.01% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.79% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.07% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.05% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.22% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
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 | 118712041 |
| LOTUS | LTS0136502 |
| wikiData | Q105303149 |