(26-Amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl) acetate
| Internal ID | 037df0c1-e6a4-4b68-80dc-abadfe4013e2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (26-amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl) acetate |
| SMILES (Canonical) | CC1C=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)N)C |
| SMILES (Isomeric) | CC1C=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)N)C |
| InChI | InChI=1S/C37H46N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47) |
| InChI Key | SMPJCQGFZSDIHE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H46N2O12 |
| Molecular Weight | 710.80 g/mol |
| Exact Mass | 710.30507491 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (26-Amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/24ad1940-8013-11ee-a2db-691b3264d247.jpg "2D Structure of (26-Amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8592 | 85.92% |
| Caco-2 | - | 0.8468 | 84.68% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3877 | 38.77% |
| OATP2B1 inhibitior | - | 0.5085 | 50.85% |
| OATP1B1 inhibitior | + | 0.7571 | 75.71% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | + | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | - | 0.4519 | 45.19% |
| P-glycoprotein substrate | + | 0.7894 | 78.94% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.5337 | 53.37% |
| CYP2C9 inhibition | - | 0.7702 | 77.02% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.7217 | 72.17% |
| CYP inhibitory promiscuity | - | 0.5706 | 57.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.4358 | 43.58% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.7933 | 79.33% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6450 | 64.50% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6505 | 65.05% |
| Acute Oral Toxicity (c) | III | 0.6419 | 64.19% |
| Estrogen receptor binding | + | 0.8081 | 80.81% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.6284 | 62.84% |
| PPAR gamma | + | 0.7942 | 79.42% |
| Honey bee toxicity | - | 0.6892 | 68.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8818 | 88.18% |
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 | 98.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.38% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.36% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.29% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.27% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.10% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.74% | 94.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
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 | 3527721 |
| LOTUS | LTS0039176 |
| wikiData | Q104197439 |