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Cyclolinopeptide I

PubChem CID: 636981

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Compound Synonyms Cyclolinopeptide I, (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone, (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone, (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone, (3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulphanyl)ethyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one, (3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one, (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulfanyl)ethyl)-12-(propan-2-yl)-hexacosahydropyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone, CHEMBL3785429, CHEBI:189962, (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulanylethyl)-3-(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone, 351417-18-0
Topological Polar Surface Area 301.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 75.0
Description Constituent of the seeds of Linum usitatissimum (flax). Cyclolinopeptide I is found in tea, flaxseed, and fats and oils.
Isotope Atom Count 0.0
Molecular Complexity 1980.0
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Prediction Hob 0.0
Xlogp 5.2
Molecular Formula C55H73N9O9S2
Prediction Swissadme 0.0
Inchi Key GJIDPIIOUZERFG-ONEWMBNISA-N
Fcsp3 0.4909090909090909
Logs -3.682
Rotatable Bond Count 15.0
Logd 3.943
Synonyms Cyclolinopeptide I
Compound Name Cyclolinopeptide I
Prediction Hob Swissadme 0.0
Exact Mass 1067.5
Formal Charge 0.0
Monoisotopic Mass 1067.5
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 1068.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -10.380937399999999
Inchi InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1
Smiles CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
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