General Information of the Compound
| Compound ID |
CP0858204
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-6-[[2-[4-[3-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-prop-2-enoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-oxopropyl]triazol-1-yl]acetyl]amino]-1-amino-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-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-acetamido-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-oxopentanoic acid
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| Structure |
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| Formula |
C182H286N44O57
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| Molecular Weight |
4002.541
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| Canonical SMILES |
C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
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| InChI |
InChI=1S/C182H286N44O57/c1-23-70-282-176(281)182-65-63-177(16,17)81-102(182)101-37-47-128-179(20)61-59-129(178(18,19)127(179)58-62-181(128,22)180(101,21)64-66-182)283-145(253)57-34-98-83-226(225-224-98)84-139(242)194-68-29-27-30-103(149(192)254)198-138(241)60-69-195-150(255)114(71-89(4)5)209-161(266)115(72-90(6)7)210-159(264)111(44-54-142(247)248)203-153(258)106(39-49-131(185)234)201-156(261)110(43-53-141(245)246)206-165(270)121(78-135(189)238)214-151(256)104(31-26-28-67-183)199-155(260)109(42-52-140(243)244)202-152(257)105(38-48-130(184)233)200-154(259)107(40-50-132(186)235)205-164(269)122(79-136(190)239)215-158(263)108(41-51-133(187)236)207-170(275)124(85-227)218-160(265)112(45-55-143(249)250)204-157(262)113(46-56-144(251)252)208-173(278)146(93(12)24-2)221-167(272)116(73-91(8)9)211-171(276)125(86-228)219-162(267)119(76-99-82-193-88-196-99)217-174(279)147(94(13)25-3)222-168(273)117(74-92(10)11)212-172(277)126(87-229)220-175(280)148(95(14)230)223-169(274)118(75-97-32-35-100(232)36-33-97)213-166(271)123(80-137(191)240)216-163(268)120(77-134(188)237)197-96(15)231/h23,32-33,35-37,82-83,88-95,102-129,146-148,227-230,232H,1,24-31,34,38-81,84-87,183H2,2-22H3,(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,238)(H2,190,239)(H2,191,240)(H2,192,254)(H,193,196)(H,194,242)(H,195,255)(H,197,231)(H,198,241)(H,199,260)(H,200,259)(H,201,261)(H,202,257)(H,203,258)(H,204,262)(H,205,269)(H,206,270)(H,207,275)(H,208,278)(H,209,266)(H,210,264)(H,211,276)(H,212,277)(H,213,271)(H,214,256)(H,215,263)(H,216,268)(H,217,279)(H,218,265)(H,219,267)(H,220,280)(H,221,272)(H,222,273)(H,223,274)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)/t93-,94-,95+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,146-,147-,148-,179-,180+,181+,182-/m0/s1
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| InChIKey |
YBJHOFZXOIUDGN-CSMAQSJKSA-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