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Ac-Tyr-Gly-Asn-Thr(1)-Met-Lys(2)-Tyr-Pro-Ser-Asp(1)-Trp-Glu(OMe)-Glu(2)-Tyr-OH

PubChem CID: 16146311

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Topological Polar Surface Area 683.0
Hydrogen Bond Donor Count 21.0
Heavy Atom Count 128.0
Isotope Atom Count 0.0
Molecular Complexity 3900.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2S)-2-[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C84H107N17O26S
Prediction Swissadme 0.0
Inchi Key YEJXJFKDCRKSRQ-LBHOYRLISA-N
Fcsp3 0.4642857142857143
Logs -2.724
Rotatable Bond Count 28.0
Logd 2.155
Compound Name Ac-Tyr-Gly-Asn-Thr(1)-Met-Lys(2)-Tyr-Pro-Ser-Asp(1)-Trp-Glu(OMe)-Glu(2)-Tyr-OH
Prediction Hob Swissadme 0.0
Exact Mass 1801.73
Formal Charge 0.0
Monoisotopic Mass 1801.73
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1802.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -12.577121750000005
Inchi InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1
Smiles C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CNC6=CC=CC=C65)CCC(=O)OC)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O)CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients
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