(4R,11S,14S,15R)-9-chloro-14,15-dihydroxy-2-[(2R,3S)-3-hydroxybutan-2-yl]-11-methyl-6-[(3S)-3-methylpent-1-enyl]-3,5,12-trioxatetracyclo[6.5.2.04,15.011,14]pentadeca-1,6,8-triene-10,13-dione
| Internal ID | d0568c8c-e00c-4127-8377-01c80e441b20 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (4R,11S,14S,15R)-9-chloro-14,15-dihydroxy-2-[(2R,3S)-3-hydroxybutan-2-yl]-11-methyl-6-[(3S)-3-methylpent-1-enyl]-3,5,12-trioxatetracyclo[6.5.2.04,15.011,14]pentadeca-1,6,8-triene-10,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27ClO8/c1-6-10(2)7-8-13-9-14-16(24)18(26)21(5)23(29)15(19(27)32-21)17(11(3)12(4)25)31-20(30-13)22(14,23)28/h7-12,20,25,28-29H,6H2,1-5H3/t10-,11+,12-,20+,21+,22-,23+/m0/s1 |
| InChI Key | MYEDOZFFLHARPQ-XRVUQAARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H27ClO8 |
| Molecular Weight | 466.90 g/mol |
| Exact Mass | 466.1394455 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (4R,11S,14S,15R)-9-chloro-14,15-dihydroxy-2-[(2R,3S)-3-hydroxybutan-2-yl]-11-methyl-6-[(3S)-3-methylpent-1-enyl]-3,5,12-trioxatetracyclo[6.5.2.04,15.011,14]pentadeca-1,6,8-triene-10,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e6ab3680-8702-11ee-8897-b9d2e03328f7.jpg "2D Structure of (4R,11S,14S,15R)-9-chloro-14,15-dihydroxy-2-[(2R,3S)-3-hydroxybutan-2-yl]-11-methyl-6-[(3S)-3-methylpent-1-enyl]-3,5,12-trioxatetracyclo[6.5.2.04,15.011,14]pentadeca-1,6,8-triene-10,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.6420 | 64.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6258 | 62.58% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7581 | 75.81% |
| P-glycoprotein inhibitior | - | 0.4795 | 47.95% |
| P-glycoprotein substrate | - | 0.5858 | 58.58% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.6833 | 68.33% |
| CYP2C19 inhibition | - | 0.7486 | 74.86% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.8363 | 83.63% |
| CYP2C8 inhibition | + | 0.5516 | 55.16% |
| CYP inhibitory promiscuity | - | 0.7141 | 71.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8719 | 87.19% |
| Carcinogenicity (trinary) | Danger | 0.7027 | 70.27% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.5834 | 58.34% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5475 | 54.75% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6126 | 61.26% |
| skin sensitisation | - | 0.7724 | 77.24% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.7025 | 70.25% |
| Androgen receptor binding | + | 0.7538 | 75.38% |
| Thyroid receptor binding | + | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | + | 0.7449 | 74.49% |
| Aromatase binding | + | 0.6599 | 65.99% |
| PPAR gamma | + | 0.7465 | 74.65% |
| Honey bee toxicity | - | 0.7171 | 71.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
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 | 97.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.05% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.19% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.89% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.47% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.99% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.87% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.75% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.79% | 100.00% |
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 | 162950116 |
| LOTUS | LTS0186992 |
| wikiData | Q105174830 |