18-[10-(9-Ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
| Internal ID | 3fd8085d-4b9f-4980-a8fb-afe60af4221c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 18-[10-(9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H89N5O12/c1-11-43-32-40(8)60(63-55(43)71)39(7)31-38(6)52(77-60)34-50(69)36(4)21-14-12-15-22-37(5)51-27-17-13-16-25-48(67)42(10)54(70)45(29-28-41(9)66)56(72)62-53(35(2)3)57(73)61-47(33-44-23-18-19-26-49(44)68)58(74)65-30-20-24-46(64-65)59(75)76-51/h12-13,15-19,22-23,25-26,31,35-36,38,40,42-43,45-48,50-54,64,67-70H,11,14,20-21,24,27-30,32-34H2,1-10H3,(H,61,73)(H,62,72)(H,63,71) |
| InChI Key | OOMJFCAHDKEMST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H89N5O12 |
| Molecular Weight | 1072.40 g/mol |
| Exact Mass | 1071.65077329 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 18-[10-(9-Ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/4413d5b0-816c-11ee-ad7b-b5dc786b7d2c.jpg "2D Structure of 18-[10-(9-Ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(2-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6651 | 66.51% |
| Caco-2 | - | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7478 | 74.78% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.7937 | 79.37% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.8596 | 85.96% |
| CYP3A4 substrate | + | 0.7568 | 75.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.7247 | 72.47% |
| CYP2C9 inhibition | - | 0.7468 | 74.68% |
| CYP2C19 inhibition | - | 0.7381 | 73.81% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.8244 | 82.44% |
| CYP2C8 inhibition | + | 0.8335 | 83.35% |
| CYP inhibitory promiscuity | - | 0.9471 | 94.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5748 | 57.48% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.7631 | 76.31% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7387 | 73.87% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8580 | 85.80% |
| Acute Oral Toxicity (c) | III | 0.6450 | 64.50% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.7655 | 76.55% |
| Thyroid receptor binding | + | 0.6708 | 67.08% |
| Glucocorticoid receptor binding | + | 0.7811 | 78.11% |
| Aromatase binding | + | 0.5878 | 58.78% |
| PPAR gamma | + | 0.8247 | 82.47% |
| Honey bee toxicity | - | 0.6121 | 61.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.84% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 99.45% | 98.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.64% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.20% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.66% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.53% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.43% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.38% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.45% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.52% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.47% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.52% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.47% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.75% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.94% | 93.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.23% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.58% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.49% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.91% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.39% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.46% | 94.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.33% | 96.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.24% | 99.15% |
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 | 162920173 |
| LOTUS | LTS0009806 |
| wikiData | Q104193566 |