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

PubChem CID: 155551402

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Compound Synonyms CHEMBL4542483
Topological Polar Surface Area 1660.0
Hydrogen Bond Donor Count 53.0
Heavy Atom Count 236.0
Isotope Atom Count 0.0
Molecular Complexity 8130.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name 2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,52S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-19,22-bis(4-aminobutyl)-73-(2-amino-2-oxoethyl)-67-(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-10,28,31-tris(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,52,88,94-tetrakis(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 -20.8
Molecular Formula C136H217N47O47S6
Prediction Swissadme 0.0
Inchi Key NQIATUZZURIREB-LZGJJGJESA-N
Fcsp3 0.6470588235294118
Logs 1.525
Rotatable Bond Count 46.0
Logd 2.288
Compound Name cyclo[Ala-Cys(1)-Ile-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly-Ala-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Ser]
Prediction Hob Swissadme 0.0
Exact Mass 3453.44
Formal Charge 0.0
Monoisotopic Mass 3452.44
Hydrogen Bond Acceptor Count 58.0
Molecular Weight 3454.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -12.617392759321941
Inchi InChI=1S/C136H217N47O47S6/c1-9-63(5)104-130(227)171-75(40-62(3)4)118(215)164-69(20-11-13-33-137)113(210)162-70(21-12-14-34-138)116(213)176-86-57-232-233-58-87-126(223)166-74(31-32-93(139)189)108(205)152-48-98(194)159-77(42-94(140)190)109(206)153-49-97(193)158-76(41-67-27-29-68(188)30-28-67)119(216)175-85-56-231-236-61-90(179-121(218)80(45-103(201)202)170-124(221)84(55-187)172-120(217)79(44-102(199)200)169-115(212)72(23-16-36-148-135(143)144)163-114(211)71(165-125(86)222)22-15-35-147-134(141)142)133(230)183-39-19-26-92(183)129(226)173-83(54-186)122(219)157-66(8)107(204)174-88(127(224)181-105(64(6)10-2)131(228)177-87)59-234-235-60-89(132(229)182-38-18-25-91(182)128(225)167-73(117(214)180-104)24-17-37-149-136(145)146)178-106(203)65(7)156-96(192)47-150-95(191)46-151-110(207)78(43-101(197)198)168-123(220)82(53-185)161-100(196)50-154-111(208)81(52-184)160-99(195)51-155-112(85)209/h27-30,62-66,69-92,104-105,184-188H,9-26,31-61,137-138H2,1-8H3,(H2,139,189)(H2,140,190)(H,150,191)(H,151,207)(H,152,205)(H,153,206)(H,154,208)(H,155,209)(H,156,192)(H,157,219)(H,158,193)(H,159,194)(H,160,195)(H,161,196)(H,162,210)(H,163,211)(H,164,215)(H,165,222)(H,166,223)(H,167,225)(H,168,220)(H,169,212)(H,170,221)(H,171,227)(H,172,217)(H,173,226)(H,174,204)(H,175,216)(H,176,213)(H,177,228)(H,178,203)(H,179,218)(H,180,214)(H,181,224)(H,197,198)(H,199,200)(H,201,202)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t63-,64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,104-,105-/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)[C@@H](NC(=O)[C@@H]5CCCN5C4=O)CO)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)CCCNC(=N)N)C)CC(=O)O)CO)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCC(=O)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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