3-[[15-[10-(Carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | d31329a5-206f-4c3c-9ff1-d88db7afdd39 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3-[[15-[10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H92N2O18/c1-33-17-13-14-21-50(68)74-52(36(4)18-12-10-8-9-11-15-24-57-54(56)71)37(5)20-16-19-34(2)44(61)27-40(59)25-39(58)26-41(73-51(69)31-49(66)67)28-42-29-47(64)53(70)55(72-7,75-42)32-48(65)35(3)22-23-43(60)38(6)46(63)30-45(33)62/h8-9,13-14,16-17,19-21,33,35-48,52-53,58-65,70H,10-12,15,18,22-32H2,1-7H3,(H,66,67)(H3,56,57,71) |
| InChI Key | OSYCGXNFXHMGMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H92N2O18 |
| Molecular Weight | 1069.30 g/mol |
| Exact Mass | 1068.63451409 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[[15-[10-(Carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2c8cda10-8587-11ee-868d-9b0766109f6a.jpg "2D Structure of 3-[[15-[10-(Carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,34,35-nonahydroxy-33-methoxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6116 | 61.16% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5878 | 58.78% |
| OATP2B1 inhibitior | - | 0.8661 | 86.61% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9874 | 98.74% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.7418 | 74.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.8842 | 88.42% |
| CYP2C9 inhibition | - | 0.8248 | 82.48% |
| CYP2C19 inhibition | - | 0.8322 | 83.22% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | + | 0.8076 | 80.76% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5948 | 59.48% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.7404 | 74.04% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7399 | 73.99% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8330 | 83.30% |
| Acute Oral Toxicity (c) | III | 0.5842 | 58.42% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | + | 0.5939 | 59.39% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | + | 0.5194 | 51.94% |
| PPAR gamma | + | 0.8129 | 81.29% |
| Honey bee toxicity | - | 0.6531 | 65.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.3875 | 38.75% |
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 | 99.59% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.04% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.50% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.52% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.37% | 97.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.36% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.92% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.89% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.35% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.96% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.79% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.51% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.00% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.56% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.41% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.11% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.51% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.25% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.96% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.98% | 97.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.64% | 85.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.61% | 91.03% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.53% | 92.32% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.45% | 96.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85092175 |
| LOTUS | LTS0157272 |
| wikiData | Q104193714 |