General Information of the Compound
| Compound ID |
CP0930223
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[2-[4-[3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-prop-2-enoxycarbonyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3-oxopropyl]triazol-1-yl]acetyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C174H272N42O55
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| Molecular Weight |
3832.329
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| Canonical SMILES |
C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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| InChI |
InChI=1S/C174H272N42O55/c1-22-65-270-169(269)174-60-54-95(87(12)13)139(174)96-33-43-121-171(19)58-56-122(170(17,18)120(171)55-59-173(121,21)172(96,20)61-62-174)271-138(242)53-30-92-77-216(215-214-92)78-132(231)186-64-57-131(230)188-113(72-127(180)226)156(256)206-116(75-130(183)229)159(259)203-111(70-91-28-31-94(221)32-29-91)162(262)213-142(90(16)220)168(268)210-119(81-219)165(265)202-110(69-86(10)11)161(261)212-141(89(15)24-3)167(267)207-112(71-93-76-185-82-187-93)155(255)209-118(80-218)164(264)201-109(68-85(8)9)160(260)211-140(88(14)23-2)166(266)198-106(42-52-137(240)241)150(250)194-105(41-51-136(238)239)153(253)208-117(79-217)163(263)197-101(37-47-126(179)225)151(251)205-115(74-129(182)228)157(257)195-100(36-46-125(178)224)147(247)190-98(34-44-123(176)222)145(245)192-102(38-48-133(232)233)148(248)189-97(27-25-26-63-175)144(244)204-114(73-128(181)227)158(258)196-103(39-49-134(234)235)149(249)191-99(35-45-124(177)223)146(246)193-104(40-50-135(236)237)152(252)200-108(67-84(6)7)154(254)199-107(143(184)243)66-83(4)5/h22,28-29,31-32,76-77,82-86,88-90,95-122,139-142,217-221H,1,12,23-27,30,33-75,78-81,175H2,2-11,13-21H3,(H2,176,222)(H2,177,223)(H2,178,224)(H2,179,225)(H2,180,226)(H2,181,227)(H2,182,228)(H2,183,229)(H2,184,243)(H,185,187)(H,186,231)(H,188,230)(H,189,248)(H,190,247)(H,191,249)(H,192,245)(H,193,246)(H,194,250)(H,195,257)(H,196,258)(H,197,263)(H,198,266)(H,199,254)(H,200,252)(H,201,264)(H,202,265)(H,203,259)(H,204,244)(H,205,251)(H,206,256)(H,207,267)(H,208,253)(H,209,255)(H,210,268)(H,211,260)(H,212,261)(H,213,262)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)/t88-,89-,90+,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-,121+,122-,139+,140-,141-,142-,171-,172+,173+,174-/m0/s1
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| InChIKey |
LOCXTNZLHSRNBO-TWAKTDDJSA-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