Pressyn
PubChem CID: 53477739
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| Compound Synonyms | 8-L-Lysine vasopressin, Pressyn, 3-(Phenylalanine)-8-lysine oxytocin, BDBM627975, CVD-0019448, Q60496436, 6-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide |
|---|---|
| Topological Polar Surface Area | 476.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Description | Antidiuretic hormone, also known commonly as vasopressin, is a nine amino acid peptide secreted from the posterior pituitary. Within hypothalamic neurons, the hormone is packaged in secretory vesicles with a carrier protein called neurophysin, and both are released upon hormone secretion. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Enzyme Uniprot Id | P30518, Q93034, Q6W5P4 |
| Iupac Name | (2S)-N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C46H65N13O12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJFIDCADFRDPIO-ZCCHBGLBSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.16 |
| Rotatable Bond Count | 19.0 |
| State | Solid |
| Logd | 0.688 |
| Synonyms | 3-(Phenylalanine)-8-lysine oxytocin, 8-L-Lysine vasopressin, ADH, Antidiuretic hormone, Diapid, Pitressin, Pitressin Tannate, Pressyn |
| Compound Name | Pressyn |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1055.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1055.43 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 1056.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8455256356164345 |
| Inchi | InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29?,30-,31-,32-,33-,34-,35-/m0/s1 |
| Smiles | C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Source_db:cmaup_ingredients