General Information of the Compound
| Compound ID |
CP0314129
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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-benzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69,96-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84,99-dimethyl-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 |
C163H275N55O48S7
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| Molecular Weight |
3997.799
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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](CCCNC(N)=N)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](C)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/C163H275N55O48S7/c1-14-79(5)119-152(259)201-104(66-118(230)231)142(249)216-124(86(12)226)156(263)214-120(80(6)15-2)157(264)218-61-32-44-115(218)151(258)197-93(38-21-25-54-166)134(241)204-107(70-221)144(251)192-98(43-31-60-184-163(178)179)135(242)207-113-76-271-270-74-111-148(255)194-96(41-29-58-182-161(174)175)131(238)190-94(39-22-26-55-167)138(245)215-123(85(11)225)155(262)210-109(128(235)185-67-117(229)212-121(83(9)223)154(261)211-114(158(265)266)77-273-272-75-112(149(256)213-119)209-146(253)106(69-220)203-127(234)90(168)35-27-56-180-159(170)171)72-268-269-73-110(206-136(243)99(49-50-116(169)228)195-130(237)95(40-28-57-181-160(172)173)188-125(232)82(8)187-153(260)122(84(10)224)217-150(113)257)147(254)193-91(36-19-23-52-164)129(236)186-81(7)126(233)202-105(68-219)143(250)196-100(51-62-267-13)137(244)189-92(37-20-24-53-165)132(239)199-103(65-88-45-47-89(227)48-46-88)140(247)191-97(42-30-59-183-162(176)177)133(240)198-101(63-78(3)4)139(246)205-108(71-222)145(252)200-102(141(248)208-111)64-87-33-17-16-18-34-87/h16-18,33-34,45-48,78-86,90-115,119-124,219-227H,14-15,19-32,35-44,49-77,164-168H2,1-13H3,(H2,169,228)(H,185,235)(H,186,236)(H,187,260)(H,188,232)(H,189,244)(H,190,238)(H,191,247)(H,192,251)(H,193,254)(H,194,255)(H,195,237)(H,196,250)(H,197,258)(H,198,240)(H,199,239)(H,200,252)(H,201,259)(H,202,233)(H,203,234)(H,204,241)(H,205,246)(H,206,243)(H,207,242)(H,208,248)(H,209,253)(H,210,262)(H,211,261)(H,212,229)(H,213,256)(H,214,263)(H,215,245)(H,216,249)(H,217,257)(H,230,231)(H,265,266)(H4,170,171,180)(H4,172,173,181)(H4,174,175,182)(H4,176,177,183)(H4,178,179,184)/t79-,80-,81-,82-,83+,84+,85+,86+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,119-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
VGPBQBJQLLMKNZ-ZASYKZCUSA-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