(9R,10Z,12R,13R,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone
| Internal ID | 36f9a033-8016-413e-b618-e8284c96156b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (9R,10Z,12R,13R,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone |
| SMILES (Canonical) | CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4C3(C(C=C(C(=O)OC(C(C=C1)O)C=C(C)C)C)C(=O)N4)O)C)O |
| SMILES (Isomeric) | CC[C@@H]/1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4[C@]3([C@@H](/C=C(\C(=O)O[C@@H]([C@@H](/C=C1)O)C=C(C)C)/C)C(=O)N4)O)C)O |
| InChI | InChI=1S/C31H35NO8/c1-6-18-7-9-21(33)24(11-15(2)3)40-30(38)17(5)13-20-29(37)32-25-14-23(35)26-19(31(20,25)39)12-16(4)28(36)27(26)22(34)10-8-18/h7,9,11-14,18,20-21,24,33,36,39H,6,8,10H2,1-5H3,(H,32,37)/b9-7-,17-13-/t18-,20-,21+,24+,31-/m0/s1 |
| InChI Key | DDOFJYHCLURRGJ-GDSHWECZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H35NO8 |
| Molecular Weight | 549.60 g/mol |
| Exact Mass | 549.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9R,10Z,12R,13R,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/cbf45540-8563-11ee-a3ce-63a914379f63.jpg "2D Structure of (9R,10Z,12R,13R,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9260 | 92.60% |
| Caco-2 | - | 0.8172 | 81.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8026 | 80.26% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | + | 0.7720 | 77.20% |
| P-glycoprotein substrate | + | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.6588 | 65.88% |
| CYP2C9 inhibition | - | 0.7105 | 71.05% |
| CYP2C19 inhibition | - | 0.6995 | 69.95% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | - | 0.6552 | 65.52% |
| CYP2C8 inhibition | + | 0.6965 | 69.65% |
| CYP inhibitory promiscuity | + | 0.5837 | 58.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4330 | 43.30% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.7436 | 74.36% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3858 | 38.58% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6057 | 60.57% |
| skin sensitisation | - | 0.8081 | 80.81% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7776 | 77.76% |
| Acute Oral Toxicity (c) | III | 0.5961 | 59.61% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | + | 0.5173 | 51.73% |
| Glucocorticoid receptor binding | + | 0.8155 | 81.55% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.7377 | 73.77% |
| Honey bee toxicity | - | 0.7474 | 74.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 99.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.89% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.11% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.70% | 85.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 89.65% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.38% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.87% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.69% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.47% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.78% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.65% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102234024 |
| LOTUS | LTS0269324 |
| wikiData | Q104976653 |