N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-31-(hydroxymethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-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 | d7a2cdbb-93fa-4c23-be6e-7b7b9642ab22 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-31-(hydroxymethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-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) | CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)CO)C)C(C)(C(C)O)O |
| SMILES (Isomeric) | CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)CO)C)C(C)(C(C)O)O |
| InChI | InChI=1S/C70H79N19O18S5/c1-13-36-63-82-43(22-108-63)60(102)88-51(69(12,106)33(11)92)66-84-42(23-111-66)58(100)87-47-32(10)107-67(105)39-18-34(19-90)35-14-15-37(49(93)48(35)78-39)77-45(25(2)3)61(103)76-29(7)55(97)73-27(5)54(96)74-30(8)56(98)89-70(68-85-44(24-112-68)59(101)86-46(31(9)91)62(104)80-36)17-16-38(79-50(70)40-20-110-65(47)81-40)64-83-41(21-109-64)57(99)75-28(6)53(95)72-26(4)52(71)94/h13-15,18,20-21,23-25,30-33,37,43,45-47,49-51,77,90-93,106H,4-7,16-17,19,22H2,1-3,8-12H3,(H2,71,94)(H,72,95)(H,73,97)(H,74,96)(H,75,99)(H,76,103)(H,80,104)(H,86,101)(H,87,100)(H,88,102)(H,89,98) |
| InChI Key | GZXVYCZTRLJOKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H79N19O18S5 |
| Molecular Weight | 1634.80 g/mol |
| Exact Mass | 1633.4454026 g/mol |
| Topological Polar Surface Area (TPSA) | 701.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 11 |
| 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-[18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-31-(hydroxymethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-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/2023/11/7ebaa6d0-85e4-11ee-9fb9-9354e2bda010.jpg "2D Structure of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-31-(hydroxymethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-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 | + | 0.5840 | 58.40% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8009 | 80.09% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8636 | 86.36% |
| CYP3A4 substrate | + | 0.7638 | 76.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.5906 | 59.06% |
| CYP2C9 inhibition | - | 0.8094 | 80.94% |
| CYP2C19 inhibition | - | 0.7781 | 77.81% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | + | 0.8717 | 87.17% |
| CYP inhibitory promiscuity | - | 0.5533 | 55.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5560 | 55.60% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7067 | 70.67% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8589 | 85.89% |
| Acute Oral Toxicity (c) | III | 0.5742 | 57.42% |
| Estrogen receptor binding | - | 0.5836 | 58.36% |
| Androgen receptor binding | + | 0.8269 | 82.69% |
| Thyroid receptor binding | + | 0.8342 | 83.42% |
| Glucocorticoid receptor binding | + | 0.8905 | 89.05% |
| Aromatase binding | + | 0.8073 | 80.73% |
| PPAR gamma | + | 0.8655 | 86.55% |
| Honey bee toxicity | - | 0.6001 | 60.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9027 | 90.27% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.82% | 89.63% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 97.74% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.44% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.72% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.55% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 93.74% | 96.01% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.54% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.33% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.64% | 89.34% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 91.82% | 97.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.48% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.55% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.50% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.31% | 90.71% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.41% | 95.69% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.19% | 93.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.00% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.99% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 86.89% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.86% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.19% | 97.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.16% | 89.67% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.98% | 99.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.56% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.90% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.15% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.67% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.77% | 92.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.36% | 96.61% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.12% | 88.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.11% | 97.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.08% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.74% | 95.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.62% | 88.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.05% | 87.67% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.04% | 80.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.97% | 90.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.84% | 94.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.82% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.64% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.40% | 83.10% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.37% | 80.00% |
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 | 163060272 |
| LOTUS | LTS0075345 |
| wikiData | Q104167646 |