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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-Val-Cys(1)-Pro-Lys-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly]

PubChem CID: 56670408

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Compound Synonyms CHEMBL1801043
Topological Polar Surface Area 1620.0
Hydrogen Bond Donor Count 52.0
Heavy Atom Count 236.0
Isotope Atom Count 0.0
Molecular Complexity 8050.0
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)-10,19,22-tris(4-aminobutyl)-73-(2-amino-2-oxoethyl)-13,61-bis[(2S)-butan-2-yl]-28,31,67-tris(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-55-methyl-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-6a-propan-2-yl-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 -21.1
Molecular Formula C138H223N47O45S6
Prediction Swissadme 0.0
Inchi Key IUXJOZOFQRGCGE-YKZDDKAVSA-N
Fcsp3 0.6594202898550725
Logs 0.975
Rotatable Bond Count 47.0
Logd 3.239
Compound Name cyclo[Ala-Cys(1)-Ile-Cys(2)-Arg-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly-Val-Cys(1)-Pro-Lys-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly]
Prediction Hob Swissadme 0.0
Exact Mass 3451.5
Formal Charge 0.0
Monoisotopic Mass 3450.49
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 -11.890539159321937
Inchi InChI=1S/C138H223N47O45S6/c1-10-67(7)107-132(227)173-78(43-65(3)4)120(215)167-73(23-12-15-35-139)115(210)165-74(24-13-16-36-140)118(213)177-88-60-232-233-61-89-127(222)164-72(26-18-38-149-136(143)144)110(205)154-52-99(194)161-80(45-95(142)190)111(206)155-53-98(193)160-79(44-70-31-33-71(189)34-32-70)121(216)176-87-59-231-235-63-91(179-123(218)83(48-105(202)203)172-125(220)86(58-188)174-122(217)82(47-104(200)201)171-117(212)77(28-20-40-151-138(147)148)166-116(211)76(168-126(88)221)27-19-39-150-137(145)146)134(229)184-41-21-29-93(184)129(224)158-51-97(192)159-69(9)109(204)175-90(128(223)183-108(68(8)11-2)133(228)178-89)62-234-236-64-92(135(230)185-42-22-30-94(185)130(225)169-75(119(214)182-107)25-14-17-37-141)180-131(226)106(66(5)6)181-102(197)50-152-96(191)49-153-112(207)81(46-103(198)199)170-124(219)85(57-187)163-101(196)54-156-113(208)84(56-186)162-100(195)55-157-114(87)209/h31-34,65-69,72-94,106-108,186-189H,10-30,35-64,139-141H2,1-9H3,(H2,142,190)(H,152,191)(H,153,207)(H,154,205)(H,155,206)(H,156,208)(H,157,209)(H,158,224)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,222)(H,165,210)(H,166,211)(H,167,215)(H,168,221)(H,169,225)(H,170,219)(H,171,212)(H,172,220)(H,173,227)(H,174,217)(H,175,204)(H,176,216)(H,177,213)(H,178,228)(H,179,218)(H,180,226)(H,181,197)(H,182,214)(H,183,223)(H,198,199)(H,200,201)(H,202,203)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/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)CCCCN)CCCCN)CC(C)C)[C@@H](C)CC)CCCCN)C(C)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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