(2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl) acetate
| Internal ID | fb4e7294-18da-447a-a5d0-f8aa8aa2a1ae |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl) acetate |
| SMILES (Canonical) | CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=O)C2=O)O)C |
| SMILES (Isomeric) | CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=O)C2=O)O)C |
| InChI | InChI=1S/C37H45NO13/c1-15-11-10-12-16(2)36(47)38-26-30(43)24-23(31(44)32(26)45)25-34(20(6)29(24)42)51-37(8,35(25)46)49-14-13-22(48-9)17(3)33(50-21(7)39)19(5)28(41)18(4)27(15)40/h10-15,17-19,22,27-28,33,40-43H,1-9H3,(H,38,47) |
| InChI Key | RHKLJQICQQSACY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H45NO13 |
| Molecular Weight | 711.80 g/mol |
| Exact Mass | 711.28909049 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fd3aa590-83bd-11ee-926b-b9304dcfc3cd.jpg "2D Structure of (2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9079 | 90.79% |
| Caco-2 | - | 0.8477 | 84.77% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4556 | 45.56% |
| OATP2B1 inhibitior | - | 0.5896 | 58.96% |
| OATP1B1 inhibitior | + | 0.7509 | 75.09% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9817 | 98.17% |
| P-glycoprotein inhibitior | - | 0.6067 | 60.67% |
| P-glycoprotein substrate | + | 0.7600 | 76.00% |
| CYP3A4 substrate | + | 0.6878 | 68.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8925 | 89.25% |
| CYP3A4 inhibition | - | 0.7148 | 71.48% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.8308 | 83.08% |
| CYP2C8 inhibition | + | 0.7310 | 73.10% |
| CYP inhibitory promiscuity | - | 0.5356 | 53.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.4782 | 47.82% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.7954 | 79.54% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6479 | 64.79% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6984 | 69.84% |
| Acute Oral Toxicity (c) | III | 0.6144 | 61.44% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.7549 | 75.49% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | + | 0.7970 | 79.70% |
| Aromatase binding | + | 0.6441 | 64.41% |
| PPAR gamma | + | 0.7775 | 77.75% |
| Honey bee toxicity | - | 0.6946 | 69.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9052 | 90.52% |
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 | 98.45% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.50% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.50% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.51% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.51% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.03% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.01% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.16% | 93.40% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.01% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.75% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.23% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816373 |
| LOTUS | LTS0219545 |
| wikiData | Q104196599 |