Hymenistatin I
Basic information
- CAS
129536-23-8- Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O- InChIKey
NACGNHONDBBQGE-MXKYYYADSA-N- Molecular formula
- C47H72N8O9
- Average molar mass
- 893.1 g/mol
- Monoisotopic mass
- 892.5422259
Overview
Hymenistatin I has been reported in Phakellia fusca, Stylissa carteri, and Hymeniacidon with data available.
Names & identifiers
- Preferred name
- Hymenistatin I
- IUPAC
- (1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-22-(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
- English name
- hymenistatin I
- Molecular formula
- C47H72N8O9
- Molecular weight
- 893.12
Names & synonyms
Hymenistatin I129536-23-8(1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-22-(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octoneHymenistatin 1(1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis((2S)-butan-2-yl)-10-((4-hydroxyphenyl)methyl)-22-(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo(28.3.0.03,7.015,19)tritriacontane-2,8,11,14,20,23,26,29-octoneRefChem:923183Cyclo(-pro-pro-tyr-val-pro-leu-ile-ile-)Cyclo(prolyl-prolyl-tyrosyl-valyl-prolyl-leucyl-isoleucyl-isoleucyl)CHEMBL2370330SCHEMBL29593232DTXSID801045443DA-74362
Show more names
Cyclo(L-isoleucyl-L-isoleucyl-L-prolyl-L-prolyl-L-tyrosyl-L-valyl-L-prolyl-L-leucyl)
FH109026Hymenistatin I Cyclo(-Pro-Pro-Tyr-Val-Pro-Leu-Ile-Ile)
Database identifiers
- CAS
129536-23-8- PubChem CID
- 10102206
- DTXSID
DTXSID801045443- ChEMBL
CHEMBL2370330- Nikkaji
- J725.124F
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,700
Physicochemical properties
- Sequence
- Cyclo(Ile-Ile-Pro-Pro-Tyr-Val-Pro-Leu)
Chemistry & industry
Applications
UsesHymenistatin I is a cyclic octapeptide [c-(-Pro-Pro-Tyr-Val-Pro-Leu-Ile-ile-Ile-)] with immunosuppressive activity in both humoral and cellular immune responses[1].
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Related reactions
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Compound notes
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