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H-Gly-Glu-Ser-Cys(1)-Val-Trp-Ile-Pro-Cys(2)-Ile-Ser-Ser-Ala-Ile-Gly-Cys(3)-Ser-Cys(1)-Lys-Ser-Lys-Val-Cys(2)-Tyr-Arg-Asn-Gly-Ile-Pro-Cys(3)-OH

PubChem CID: 44575577

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Compound Synonyms CHEMBL525223
Topological Polar Surface Area 1370.0
Hydrogen Bond Donor Count 43.0
Heavy Atom Count 216.0
Isotope Atom Count 0.0
Molecular Complexity 7130.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name (1R,6R,9S,15S,21S,24S,27S,30R,33S,36S,39S,42S,45R,50R,53S,56S,59S,65S,68R,71S,74S,77S,80S,83S,91S)-50-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-36,42-bis(4-aminobutyl)-21-(2-amino-2-oxoethyl)-15,59,71,83-tetrakis[(2S)-butan-2-yl]-24-(3-carbamimidamidopropyl)-39,74,77,91-tetrakis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-56-(1H-indol-3-ylmethyl)-80-methyl-8,14,17,20,23,26,29,32,35,38,41,44,51,54,57,60,66,69,72,75,78,81,84,87,89,92-hexacosaoxo-33,53-di(propan-2-yl)-3,4,47,48,95,96-hexathia-7,13,16,19,22,25,28,31,34,37,40,43,52,55,58,61,67,70,73,76,79,82,85,88,90,93-hexacosazapentacyclo[43.43.5.430,68.09,13.061,65]heptanonacontane-6-carboxylic acid
Prediction Hob 0.0
Xlogp -9.7
Molecular Formula C133H209N37O40S6
Prediction Swissadme 0.0
Inchi Key LPRLNBIIZMVTNT-CGJDGIRVSA-N
Fcsp3 0.6466165413533834
Logs 0.231
Rotatable Bond Count 44.0
Logd 2.833
Compound Name H-Gly-Glu-Ser-Cys(1)-Val-Trp-Ile-Pro-Cys(2)-Ile-Ser-Ser-Ala-Ile-Gly-Cys(3)-Ser-Cys(1)-Lys-Ser-Lys-Val-Cys(2)-Tyr-Arg-Asn-Gly-Ile-Pro-Cys(3)-OH
Prediction Hob Swissadme 0.0
Exact Mass 3157.38
Formal Charge 0.0
Monoisotopic Mass 3156.38
Hydrogen Bond Acceptor Count 50.0
Molecular Weight 3158.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -16.496076088888813
Inchi InChI=1S/C133H209N37O40S6/c1-14-65(9)102-126(203)143-50-97(179)146-87-57-211-216-62-92(132(209)210)162-125(202)94-33-26-43-169(94)130(207)104(67(11)16-3)163-98(180)51-142-107(184)81(47-95(137)177)151-108(185)77(31-24-42-140-133(138)139)147-112(189)79(45-70-34-36-72(176)37-35-70)150-121(198)89-59-213-215-61-91(123(200)167-103(66(10)15-2)129(206)157-86(56-175)116(193)155-82(52-171)114(191)144-69(13)106(183)166-102)160-124(201)93-32-25-44-170(93)131(208)105(68(12)17-4)168-113(190)80(46-71-49-141-74-28-19-18-27-73(71)74)152-127(204)100(63(5)6)165-122(199)90(159-117(194)84(54-173)154-110(187)78(38-39-99(181)182)145-96(178)48-136)60-214-212-58-88(158-118(195)85(55-174)156-119(87)196)120(197)149-75(29-20-22-40-134)109(186)153-83(53-172)115(192)148-76(30-21-23-41-135)111(188)164-101(64(7)8)128(205)161-89/h18-19,27-28,34-37,49,63-69,75-94,100-105,141,171-176H,14-17,20-26,29-33,38-48,50-62,134-136H2,1-13H3,(H2,137,177)(H,142,184)(H,143,203)(H,144,191)(H,145,178)(H,146,179)(H,147,189)(H,148,192)(H,149,197)(H,150,198)(H,151,185)(H,152,204)(H,153,186)(H,154,187)(H,155,193)(H,156,196)(H,157,206)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,180)(H,164,188)(H,165,199)(H,166,183)(H,167,200)(H,168,190)(H,181,182)(H,209,210)(H4,138,139,140)/t65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[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)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)CC6=CNC7=CC=CC=C76)[C@@H](C)CC)CC8=CC=C(C=C8)O)CCCNC(=N)N)CC(=O)N)[C@@H](C)CC)C(=O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients
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