cyclo[Ala-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-Ala-Cys(1)-Val-Cys(2)-Arg-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly]
PubChem CID: 155516237
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| Compound Synonyms | CHEMBL4442937 |
|---|---|
| Topological Polar Surface Area | 1660.0 |
| Hydrogen Bond Donor Count | 54.0 |
| Heavy Atom Count | 235.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 8090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| 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)-19,22-bis(4-aminobutyl)-73-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10,28,31,67-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-61-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 | -20.7 |
| Molecular Formula | C135H217N49O45S6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGPDAWQRZBCLKQ-STLNYXTDSA-N |
| Fcsp3 | 0.6444444444444445 |
| Logs | -4.303 |
| Rotatable Bond Count | 46.0 |
| Logd | 2.631 |
| Compound Name | cyclo[Ala-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-Ala-Cys(1)-Val-Cys(2)-Arg-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 3437.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 3436.45 |
| Hydrogen Bond Acceptor Count | 57.0 |
| Molecular Weight | 3438.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.102503817021185 |
| Inchi | InChI=1S/C135H217N49O45S6/c1-9-64(6)104-129(227)173-75(40-62(2)3)117(215)167-70(20-10-12-32-136)112(210)165-71(21-11-13-33-137)115(213)177-85-57-231-232-58-86-124(222)164-69(22-14-34-147-132(139)140)107(205)153-49-97(194)161-77(42-92(138)189)108(206)154-50-96(193)160-76(41-67-28-30-68(188)31-29-67)118(216)176-84-56-230-235-61-89(180-120(218)80(45-102(201)202)172-122(220)83(55-187)174-119(217)79(44-101(199)200)171-114(212)73(24-16-36-149-134(143)144)166-113(211)72(168-123(85)221)23-15-35-148-133(141)142)131(229)183-38-18-26-90(183)126(224)157-48-95(192)159-65(7)105(203)175-87(125(223)181-103(63(4)5)128(226)178-86)59-233-234-60-88(130(228)184-39-19-27-91(184)127(225)169-74(116(214)182-104)25-17-37-150-135(145)146)179-106(204)66(8)158-94(191)47-151-93(190)46-152-109(207)78(43-100(197)198)170-121(219)82(54-186)163-99(196)51-155-110(208)81(53-185)162-98(195)52-156-111(84)209/h28-31,62-66,69-91,103-104,185-188H,9-27,32-61,136-137H2,1-8H3,(H2,138,189)(H,151,190)(H,152,207)(H,153,205)(H,154,206)(H,155,208)(H,156,209)(H,157,224)(H,158,191)(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,175,203)(H,176,216)(H,177,213)(H,178,226)(H,179,204)(H,180,218)(H,181,223)(H,182,214)(H,197,198)(H,199,200)(H,201,202)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t64-,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-,103-,104-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N5CCC[C@H]5C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC4=O)CO)CO)CC(=O)O)C)C(=O)N[C@H](C(=O)N3)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC7=CC=C(C=C7)O)CC(=O)N)CCCNC(=N)N)CCCCN)CCCCN)CC(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients