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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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Topological Polar Surface Area 1990.0
Hydrogen Bond Donor Count 76.0
Heavy Atom Count 306.0
Isotope Atom Count 0.0
Molecular Complexity 10700.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp -30.7
Is Pains False
Molecular Formula C177H289N61O62S6
Prediction Swissadme 0.0
Inchi Key DMOXQGWDIIINKU-CFTHKCIVSA-N
Fcsp3 0.632768361581921
Rotatable Bond Count 147.0
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
Brenk Violation True
Monoisotopic Mass 4452.97
Hydrogen Bond Acceptor Count 75.0
Molecular Weight 4456.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 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
Defined Bond Stereocenter Count 0.0

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