4-[1-[13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-11-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
| Internal ID | e8779b36-2d26-49e6-bdfe-d292c924958e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 4-[1-[13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-11-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H63NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/h12-17,22-24,26-27,29,32-33,35,39-40,43,45,56-58H,18-20H2,1-11H3,(H,51,61)(H,54,55) |
| InChI Key | KRBOMQKIXLJMRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H63NO19 |
| Molecular Weight | 982.00 g/mol |
| Exact Mass | 981.39942878 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[1-[13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-11-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad84ad40-853b-11ee-9fef-cb68d158d5c9.jpg "2D Structure of 4-[1-[13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-11-[(4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 0.5810 | 58.10% |
| OATP1B1 inhibitior | + | 0.7794 | 77.94% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | + | 0.8393 | 83.93% |
| CYP3A4 substrate | + | 0.7428 | 74.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | + | 0.5813 | 58.13% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.7782 | 77.82% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.7142 | 71.42% |
| CYP2C8 inhibition | + | 0.8014 | 80.14% |
| CYP inhibitory promiscuity | + | 0.5614 | 56.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4536 | 45.36% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6823 | 68.23% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7157 | 71.57% |
| skin sensitisation | - | 0.8116 | 81.16% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8879 | 88.79% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | + | 0.8354 | 83.54% |
| Androgen receptor binding | + | 0.7587 | 75.87% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | + | 0.8029 | 80.29% |
| Aromatase binding | + | 0.6498 | 64.98% |
| PPAR gamma | + | 0.8266 | 82.66% |
| Honey bee toxicity | - | 0.6332 | 63.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9700 | 97.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.36% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.80% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.13% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.41% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.77% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.03% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.79% | 95.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.86% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.64% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.54% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.35% | 93.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.89% | 95.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.61% | 93.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.92% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.82% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.98% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.23% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.07% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.80% | 90.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.33% | 95.89% |
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 | 195061 |
| LOTUS | LTS0099167 |
| wikiData | Q105144913 |