(1S,4S,6S,10R,13S)-13-[(E)-2-[(2R)-3,3-dimethyloxiran-2-yl]ethenyl]-13-(hydroxymethyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one
| Internal ID | 58522077-f4e0-4095-b8da-d67cae6ff54e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,4S,6S,10R,13S)-13-[(E)-2-[(2R)-3,3-dimethyloxiran-2-yl]ethenyl]-13-(hydroxymethyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one |
| SMILES (Canonical) | CC1(C(O1)C=CC2(C3CCC4(C(O4)CCC(=C)C3C(=O)O2)C)CO)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H](C(=C)CC[C@@H]1O2)C(=O)O[C@@]3(CO)/C=C/[C@@H]4C(O4)(C)C |
| InChI | InChI=1S/C20H28O5/c1-12-5-6-15-19(4,24-15)9-7-13-16(12)17(22)25-20(13,11-21)10-8-14-18(2,3)23-14/h8,10,13-16,21H,1,5-7,9,11H2,2-4H3/b10-8+/t13-,14+,15-,16-,19-,20+/m0/s1 |
| InChI Key | IFMUDZHREHTJEC-IFFFGGNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,10R,13S)-13-[(E)-2-[(2R)-3,3-dimethyloxiran-2-yl]ethenyl]-13-(hydroxymethyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e93d180-82d4-11ee-8cba-b5f17f2a1e64.jpg "2D Structure of (1S,4S,6S,10R,13S)-13-[(E)-2-[(2R)-3,3-dimethyloxiran-2-yl]ethenyl]-13-(hydroxymethyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.3.0.04,6]tridecan-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | - | 0.5258 | 52.58% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7183 | 71.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.7521 | 75.21% |
| P-glycoprotein substrate | - | 0.7773 | 77.73% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.6545 | 65.45% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.8377 | 83.77% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.6174 | 61.74% |
| CYP2C8 inhibition | + | 0.4915 | 49.15% |
| CYP inhibitory promiscuity | - | 0.9142 | 91.42% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.5399 | 53.99% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5965 | 59.65% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5412 | 54.12% |
| skin sensitisation | - | 0.7796 | 77.96% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5700 | 57.00% |
| Acute Oral Toxicity (c) | III | 0.6849 | 68.49% |
| Estrogen receptor binding | + | 0.8814 | 88.14% |
| Androgen receptor binding | + | 0.6928 | 69.28% |
| Thyroid receptor binding | + | 0.6904 | 69.04% |
| Glucocorticoid receptor binding | + | 0.8613 | 86.13% |
| Aromatase binding | + | 0.6969 | 69.69% |
| PPAR gamma | + | 0.6003 | 60.03% |
| Honey bee toxicity | - | 0.8310 | 83.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.45% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.93% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.86% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.51% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.93% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.76% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.08% | 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 | 162885635 |
| LOTUS | LTS0155059 |
| wikiData | Q105112251 |