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cyclo[Ala-Cys(1)-Ile-Cys(2)-Arg-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly-Ala-Cys(1)-Pro-Lys-Ile-Leu-Gln-Arg-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly]

PubChem CID: 155549745

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Compound Synonyms CHEMBL4540362
Topological Polar Surface Area 1680.0
Hydrogen Bond Donor Count 54.0
Heavy Atom Count 236.0
Isotope Atom Count 0.0
Molecular Complexity 8190.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name 2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-10-(4-aminobutyl)-73-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-22,28,31,67-tetrakis(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-6a,55-dimethyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
Prediction Hob 0.0
Xlogp -19.0
Molecular Formula C135H215N49O46S6
Prediction Swissadme 0.0
Inchi Key JSRYPNHJSLVDMN-CBONQBNLSA-N
Fcsp3 0.6370370370370371
Logs 1.285
Rotatable Bond Count 46.0
Logd 3.253
Compound Name cyclo[Ala-Cys(1)-Ile-Cys(2)-Arg-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly-Ala-Cys(1)-Pro-Lys-Ile-Leu-Gln-Arg-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly]
Prediction Hob Swissadme 0.0
Exact Mass 3451.43
Formal Charge 0.0
Monoisotopic Mass 3450.43
Hydrogen Bond Acceptor Count 57.0
Molecular Weight 3452.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -13.732618359321938
Inchi InChI=1S/C135H215N49O46S6/c1-9-62(5)103-128(227)173-74(39-61(3)4)117(216)168-73(30-31-91(137)189)115(214)166-72(23-16-36-150-135(145)146)114(213)177-84-56-232-233-57-85-124(223)164-68(20-13-33-147-132(139)140)107(206)153-48-97(195)161-76(41-92(138)190)108(207)154-49-96(194)160-75(40-66-26-28-67(188)29-27-66)118(217)176-83-55-231-236-60-88(180-120(219)79(44-102(202)203)172-122(221)82(54-187)174-119(218)78(43-101(200)201)171-113(212)71(22-15-35-149-134(143)144)165-112(211)70(167-123(84)222)21-14-34-148-133(141)142)131(230)183-37-17-24-89(183)126(225)157-47-95(193)159-64(7)105(204)175-86(125(224)182-104(63(6)10-2)129(228)178-85)58-234-235-59-87(130(229)184-38-18-25-90(184)127(226)169-69(116(215)181-103)19-11-12-32-136)179-106(205)65(8)158-94(192)46-151-93(191)45-152-109(208)77(42-100(198)199)170-121(220)81(53-186)163-99(197)50-155-110(209)80(52-185)162-98(196)51-156-111(83)210/h26-29,61-65,68-90,103-104,185-188H,9-25,30-60,136H2,1-8H3,(H2,137,189)(H2,138,190)(H,151,191)(H,152,208)(H,153,206)(H,154,207)(H,155,209)(H,156,210)(H,157,225)(H,158,192)(H,159,193)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,223)(H,165,211)(H,166,214)(H,167,222)(H,168,216)(H,169,226)(H,170,220)(H,171,212)(H,172,221)(H,173,227)(H,174,218)(H,175,204)(H,176,217)(H,177,213)(H,178,228)(H,179,205)(H,180,219)(H,181,215)(H,182,224)(H,198,199)(H,200,201)(H,202,203)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t62-,63-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,103-,104-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=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)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=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)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCCN)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N
Nring 7.0
Defined Bond Stereocenter Count 0.0

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