N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(1R)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide
| Internal ID | eaf64ca9-a053-4d0f-9d74-ea59075676f6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(1R)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/t26?,30?,31?,32?,33?,34?,35?,39?,45?,47?,48?,49?,51?,52?,53?,71?,72-/m1/s1 |
| InChI Key | NSFFHOGKXHRQEW-HCIWQOHHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H85N19O18S5 |
| Molecular Weight | 1664.90 g/mol |
| Exact Mass | 1663.4923528 g/mol |
| Topological Polar Surface Area (TPSA) | 701.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(1R)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/0d715000-872e-11ee-86e7-17a05c777dd0.jpg "2D Structure of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(1R)-37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6568 | 65.68% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4443 | 44.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8007 | 80.07% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9627 | 96.27% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.7642 | 76.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | + | 0.8731 | 87.31% |
| CYP inhibitory promiscuity | - | 0.5641 | 56.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7044 | 70.44% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8751 | 87.51% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | - | 0.5930 | 59.30% |
| Androgen receptor binding | + | 0.8696 | 86.96% |
| Thyroid receptor binding | + | 0.8462 | 84.62% |
| Glucocorticoid receptor binding | + | 0.8971 | 89.71% |
| Aromatase binding | + | 0.8145 | 81.45% |
| PPAR gamma | + | 0.8707 | 87.07% |
| Honey bee toxicity | - | 0.5978 | 59.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
31.6 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.83% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.63% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 97.55% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.43% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.37% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.37% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.15% | 95.69% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.10% | 87.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.63% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.73% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.60% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.37% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.27% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.59% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.21% | 89.34% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.63% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.42% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.29% | 93.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.88% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.84% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.28% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.42% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.74% | 89.50% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.90% | 80.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.19% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.01% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.96% | 95.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.94% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.76% | 95.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.71% | 80.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.60% | 92.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.60% | 95.17% |
| CHEMBL3691 | Q13822 | Autotaxin | 83.38% | 96.39% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.92% | 94.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.43% | 99.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.21% | 91.24% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.96% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.58% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 81.46% | 96.01% |
| CHEMBL1628481 | P35414 | Apelin receptor | 80.79% | 97.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.59% | 88.42% |
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.
To see more specific details click the taxa you are interested in.
| Elaphoglossum yungense |
| PubChem | 137705492 |
| LOTUS | LTS0045810 |
| wikiData | Q104986448 |