General Information of the Compound
| Compound ID |
CP0858205
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| Compound Name |
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-[1-[2-[[3-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(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]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]triazol-4-yl]propanoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
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| Structure |
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| Formula |
C171H268N42O55
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| Molecular Weight |
3792.264
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| Canonical SMILES |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc7ccc(O)cc7)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](Cc7cnc[nH]7)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)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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| InChI |
InChI=1S/C171H268N42O55/c1-21-85(13)137(163(263)195-103(40-50-134(237)238)147(247)191-102(39-49-133(235)236)150(250)205-114(76-214)160(260)194-98(35-45-123(176)222)148(248)202-112(71-126(179)225)154(254)192-97(34-44-122(175)221)144(244)187-95(32-42-120(173)219)142(242)189-99(36-46-130(229)230)145(245)186-94(25-23-24-61-172)141(241)201-111(70-125(178)224)155(255)193-100(37-47-131(231)232)146(246)188-96(33-43-121(174)220)143(243)190-101(38-48-132(233)234)149(249)197-105(64-81(5)6)151(251)196-104(140(181)240)63-80(3)4)208-157(257)106(65-82(7)8)198-161(261)115(77-215)206-152(252)109(68-90-73-182-79-184-90)204-164(264)138(86(14)22-2)209-158(258)107(66-83(9)10)199-162(262)116(78-216)207-165(265)139(87(15)217)210-159(259)108(67-88-26-29-91(218)30-27-88)200-156(256)113(72-127(180)226)203-153(253)110(69-124(177)223)185-128(227)55-62-183-129(228)75-213-74-89(211-212-213)28-51-135(239)268-119-54-56-168(18)117(167(119,16)17)53-57-170(20)118(168)41-31-93-136-92(84(11)12)52-58-171(136,166(266)267)60-59-169(93,170)19/h26-27,29-30,73-74,79-83,85-87,92-119,136-139,214-218H,11,21-25,28,31-72,75-78,172H2,1-10,12-20H3,(H2,173,219)(H2,174,220)(H2,175,221)(H2,176,222)(H2,177,223)(H2,178,224)(H2,179,225)(H2,180,226)(H2,181,240)(H,182,184)(H,183,228)(H,185,227)(H,186,245)(H,187,244)(H,188,246)(H,189,242)(H,190,243)(H,191,247)(H,192,254)(H,193,255)(H,194,260)(H,195,263)(H,196,251)(H,197,249)(H,198,261)(H,199,262)(H,200,256)(H,201,241)(H,202,248)(H,203,253)(H,204,264)(H,205,250)(H,206,252)(H,207,265)(H,208,257)(H,209,258)(H,210,259)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,266,267)/t85-,86-,87+,92-,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+,119-,136+,137-,138-,139-,168-,169+,170+,171-/m0/s1
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| InChIKey |
MRLIFJCZAUTLHT-MEUAIOMFSA-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