Graecunin D
PubChem CID: 4369318
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| Compound Synonyms | Graecunin D |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 469.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCC2CCCCC21)CCC(C)CCC(C)CCC(C)CCC(C)C1CCCC1C(C)CCC(C)CCC1CCCCC1 |
| Np Classifier Class | Linear peptides |
| Deep Smiles | [NH3+]CC=O)N[C@H]C=O)N[C@H]C=O)NCCC[C@H]5C=O)N[C@H]C=O)N[C@H]C=O)NCC=O)N[C@H]C=O)N[C@H]C=O)NCC=O)O)))))Ccc[nH]cc5cccc6)))))))))))))[C@H]O)C))))))))[C@H]O)C)))))CCC=O)O)))))))))))))CC=O)O))))))Ccccccc6))O |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of the leaves of Trigonella foenum-graecum (fenugreek). Graecunin D is found in herbs and spices and fenugreek. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)N1CCCC1C(O)NCC(O)NCC(O)NCC(O)NCC(O)NCCC1CNC2CCCCC12 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [2-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[2-[[(2S,3R)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium |
| Class | Carboxylic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -6.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H64N11O18+ |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCc1c[nH]c2ccccc12 |
| Inchi Key | YYYJTUAEGPSBSQ-GZCAAYOFSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 29.0 |
| State | Solid |
| Synonyms | (4S)-4-({[(2S)-1-[(2S)-2-{[(2S)-2-[(2-azaniumyl-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-carboxypropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl]-C-hydroxycarbonimidoyl}butanoate, N-(9-Oxofluoren-3-yl)-acetamide, (6b,22E)-6-Hydroxystigmasta-4,22-dien-3-one, (6Β,22E)-6-hydroxystigmasta-4,22-dien-3-one, graecunin d |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CN(C)C(C)=O, CNC(C)=O, CO, C[NH3+], cO, c[nH]c |
| Compound Name | Graecunin D |
| Kingdom | Organic compounds |
| Exact Mass | 1082.44 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1082.44 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1083.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/p+1/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1 |
| Smiles | C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C[NH3+])O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligopeptides |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all