1-[2-[2-[18-(2-Amino-2-oxoethyl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
| Internal ID | 682d6cb0-8e2e-4529-844d-cf5912a67199 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)N)C(C1=CC=CC=C1)O)C(C)C |
| SMILES (Isomeric) | CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)N)C(C1=CC=CC=C1)O)C(C)C |
| InChI | InChI=1S/C55H53N15O10S6/c1-23(2)38-54-69-41(35(86-54)18-79-4)46(76)58-16-37(72)66-42(43(73)25-9-6-5-7-10-25)53-65-33(22-84-53)51-62-30(19-82-51)40-26(49-63-31(20-81-49)45(75)60-28(15-36(56)71)52-68-39(24(3)85-52)47(77)67-38)12-13-27(59-40)50-64-32(21-83-50)48-61-29(17-80-48)55(78)70-14-8-11-34(70)44(57)74/h5-7,9-10,12-13,19-23,28-29,34,38,42-43,73H,8,11,14-18H2,1-4H3,(H2,56,71)(H2,57,74)(H,58,76)(H,60,75)(H,66,72)(H,67,77) |
| InChI Key | JMKLDKKRJNPACS-UHFFFAOYSA-N |
| Popularity | 53 references in papers |
| Molecular Formula | C55H53N15O10S6 |
| Molecular Weight | 1276.50 g/mol |
| Exact Mass | 1275.24240999 g/mol |
| Topological Polar Surface Area (TPSA) | 534.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| RefChem:142803 |
| 1-(2-(2-(16,23,30,33-tetrahydroxy-35-(hydroxy(phenyl)methyl)-18-((C-hydroxycarbonimidoyl)methyl)-28-(methoxymethyl)-21-methyl-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo(34.2.1.1,.1,.1,.1,.0,)tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl)-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboximidate |
| 1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-18-[(C-hydroxycarbonimidoyl)methyl]-28-(methoxymethyl)-21-methyl-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1,.1,.1,.1,.0,]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidate |
| Mdl 62879 |
| GE-2270 FACTOR A |
| CHEBI:205805 |
![2D Structure of 1-[2-[2-[18-(2-Amino-2-oxoethyl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/16349080-85df-11ee-be53-5b120e45918c.jpg "2D Structure of 1-[2-[2-[18-(2-Amino-2-oxoethyl)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6477 | 64.77% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4287 | 42.87% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8023 | 80.23% |
| OCT2 inhibitior | - | 0.7061 | 70.61% |
| BSEP inhibitior | + | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | + | 0.7436 | 74.36% |
| P-glycoprotein substrate | + | 0.8472 | 84.72% |
| CYP3A4 substrate | + | 0.7506 | 75.06% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8071 | 80.71% |
| CYP2C9 inhibition | - | 0.8104 | 81.04% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.8560 | 85.60% |
| CYP1A2 inhibition | - | 0.8056 | 80.56% |
| CYP2C8 inhibition | + | 0.8508 | 85.08% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7450 | 74.50% |
| Acute Oral Toxicity (c) | III | 0.5882 | 58.82% |
| Estrogen receptor binding | + | 0.6173 | 61.73% |
| Androgen receptor binding | + | 0.7725 | 77.25% |
| Thyroid receptor binding | + | 0.7368 | 73.68% |
| Glucocorticoid receptor binding | + | 0.7462 | 74.62% |
| Aromatase binding | + | 0.7455 | 74.55% |
| PPAR gamma | + | 0.7446 | 74.46% |
| Honey bee toxicity | - | 0.6453 | 64.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7311 | 73.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.19% | 85.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.90% | 97.53% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.63% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.73% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.59% | 99.23% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.46% | 96.76% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.95% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.58% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.39% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.98% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.44% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.52% | 90.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.20% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.89% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.77% | 97.64% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 87.68% | 87.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.60% | 90.08% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.01% | 80.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.53% | 95.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.03% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.74% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.54% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 83.76% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.73% | 94.08% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.32% | 89.62% |
| CHEMBL204 | P00734 | Thrombin | 81.44% | 96.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.42% | 96.39% |
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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| PubChem | 16147064 |
| LOTUS | LTS0087775 |
| wikiData | Q77514322 |