General Information of the Compound
| Compound ID |
CP0180580
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-84-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
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| Structure |
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| Formula |
C168H274N52O50S7
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| Molecular Weight |
4046.823
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C168H274N52O50S7/c1-13-83(5)125-158(263)203-109(70-124(234)235)148(253)218-130(89(11)228)162(267)216-126(84(6)14-2)163(268)220-64-33-46-120(220)157(262)198-97(41-23-27-58-171)138(243)205-111(73-222)149(254)192-101(45-32-63-186-168(181)182)139(244)209-118-80-275-274-78-116-154(259)194-99(43-30-61-184-166(177)178)135(240)190-98(42-24-28-59-172)143(248)217-129(88(10)227)161(266)212-114(133(238)187-71-122(231)214-127(86(8)225)160(265)213-119(164(269)270)81-277-276-79-117(155(260)215-125)211-152(257)110(72-221)204-132(237)94(173)38-29-60-183-165(175)176)76-272-273-77-115(208-141(246)102(51-53-121(174)230)196-145(250)106(67-90-34-17-15-18-35-90)199-131(236)85(7)188-159(264)128(87(9)226)219-156(118)261)153(258)193-95(39-21-25-56-169)134(239)195-103(52-54-123(232)233)140(245)206-112(74-223)150(255)197-104(55-65-271-12)142(247)189-96(40-22-26-57-170)136(241)201-108(69-92-47-49-93(229)50-48-92)146(251)191-100(44-31-62-185-167(179)180)137(242)200-105(66-82(3)4)144(249)207-113(75-224)151(256)202-107(147(252)210-116)68-91-36-19-16-20-37-91/h15-20,34-37,47-50,82-89,94-120,125-130,221-229H,13-14,21-33,38-46,51-81,169-173H2,1-12H3,(H2,174,230)(H,187,238)(H,188,264)(H,189,247)(H,190,240)(H,191,251)(H,192,254)(H,193,258)(H,194,259)(H,195,239)(H,196,250)(H,197,255)(H,198,262)(H,199,236)(H,200,242)(H,201,241)(H,202,256)(H,203,263)(H,204,237)(H,205,243)(H,206,245)(H,207,249)(H,208,246)(H,209,244)(H,210,252)(H,211,257)(H,212,266)(H,213,265)(H,214,231)(H,215,260)(H,216,267)(H,217,248)(H,218,253)(H,219,261)(H,232,233)(H,234,235)(H,269,270)(H4,175,176,183)(H4,177,178,184)(H4,179,180,185)(H4,181,182,186)/t83-,84-,85-,86+,87+,88+,89+,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-,119-,120-,125-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
XOYHXUGSOFKYHW-KSPDCSQYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02933, Potassium voltage-gated channel subfamily A member 1
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3