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H-Lys-Ser-Cys-Cys-Pro-Asn-Thr-Thr-Gly-Arg-Asn-Ile-Tyr-Asn-Gly-Cys-Arg-Gly-Gly-Gly-Gly-Gly-Arg-Gly-Gly-Cys-Ala-Gly-Gly-Ser-Gly-Cys-Lys-Ile-Ile-Ser-Gly-Ser-Thr-Cys-D-Pro-Ser-Tyr-D-Pro-Asp-Lys-OH

PubChem CID: 50987553

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Prediction Swissadme 0.0
Topological Polar Surface Area 1990.0
Hydrogen Bond Donor Count 76.0
Inchi Key DMOXQGWDIIINKU-CFTHKCIVSA-N
Fcsp3 0.632768361581921
Rotatable Bond Count 147.0
Heavy Atom Count 306.0
Compound Name H-Lys-Ser-Cys-Cys-Pro-Asn-Thr-Thr-Gly-Arg-Asn-Ile-Tyr-Asn-Gly-Cys-Arg-Gly-Gly-Gly-Gly-Gly-Arg-Gly-Gly-Cys-Ala-Gly-Gly-Ser-Gly-Cys-Lys-Ile-Ile-Ser-Gly-Ser-Thr-Cys-D-Pro-Ser-Tyr-D-Pro-Asp-Lys-OH
Prediction Hob Swissadme 0.0
Exact Mass 4453.97
Formal Charge 0.0
Monoisotopic Mass 4452.97
Isotope Atom Count 0.0
Molecular Complexity 10700.0
Hydrogen Bond Acceptor Count 75.0
Molecular Weight 4456.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 39.0
Iupac Name (2S)-6-amino-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -13.633680807842975
Inchi InChI=1S/C177H289N61O62S6/c1-11-82(4)136(231-153(278)101(55-120(183)250)219-149(274)96(31-22-48-193-177(189)190)209-131(261)70-206-165(290)139(86(8)244)235-170(295)141(88(10)246)233-154(279)102(56-121(184)251)220-162(287)117-33-24-50-237(117)172(297)114(80-305)228-161(286)113(79-304)227-156(281)108(74-242)224-143(268)93(181)26-14-17-43-178)166(291)222-99(52-89-35-39-91(247)40-36-89)151(276)218-100(54-119(182)249)146(271)203-68-133(263)213-111(77-302)159(284)215-95(30-21-47-192-176(187)188)145(270)202-62-126(256)196-59-123(253)194-58-122(252)195-60-124(254)197-64-128(258)208-94(29-20-46-191-175(185)186)144(269)201-63-127(257)199-66-130(260)212-110(76-301)158(283)207-85(7)142(267)200-61-125(255)198-65-129(259)210-105(71-239)147(272)204-69-134(264)214-112(78-303)160(285)216-97(27-15-18-44-179)150(275)230-138(84(6)13-3)168(293)232-137(83(5)12-2)167(292)226-106(72-240)148(273)205-67-132(262)211-107(73-241)157(282)234-140(87(9)245)169(294)229-115(81-306)173(298)238-51-25-34-118(238)164(289)225-109(75-243)155(280)223-104(53-90-37-41-92(248)42-38-90)171(296)236-49-23-32-116(236)163(288)221-103(57-135(265)266)152(277)217-98(174(299)300)28-16-19-45-180/h35-42,82-88,93-118,136-141,239-248,301-306H,11-34,43-81,178-181H2,1-10H3,(H2,182,249)(H2,183,250)(H2,184,251)(H,194,253)(H,195,252)(H,196,256)(H,197,254)(H,198,255)(H,199,257)(H,200,267)(H,201,269)(H,202,270)(H,203,271)(H,204,272)(H,205,273)(H,206,290)(H,207,283)(H,208,258)(H,209,261)(H,210,259)(H,211,262)(H,212,260)(H,213,263)(H,214,264)(H,215,284)(H,216,285)(H,217,277)(H,218,276)(H,219,274)(H,220,287)(H,221,288)(H,222,291)(H,223,280)(H,224,268)(H,225,289)(H,226,292)(H,227,281)(H,228,286)(H,229,294)(H,230,275)(H,231,278)(H,232,293)(H,233,279)(H,234,282)(H,235,295)(H,265,266)(H,299,300)(H4,185,186,191)(H4,187,188,192)(H4,189,190,193)/t82-,83-,84-,85-,86+,87+,88+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118+,136-,137-,138-,139-,140-,141-/m0/s1
Smiles CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
Xlogp -30.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C177H289N61O62S6

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