General Information of the Compound
| Compound ID |
CP0955149
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| Compound Name |
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[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]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)Cn1cc(CCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)nn1)[C@@H](C)O)[C@@H](C)CC)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
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| InChI |
InChI=1S/C171H268N42O55/c1-21-85(11)136(162(263)195-103(40-50-134(237)238)146(247)191-102(39-49-133(235)236)149(250)205-114(77-214)159(260)194-98(35-45-123(176)222)147(248)202-112(71-126(179)225)153(254)192-97(34-44-122(175)221)143(244)187-95(32-42-120(173)219)141(242)189-99(36-46-130(229)230)144(245)186-94(25-23-24-61-172)140(241)201-111(70-125(178)224)154(255)193-100(37-47-131(231)232)145(246)188-96(33-43-121(174)220)142(243)190-101(38-48-132(233)234)148(249)197-105(64-82(5)6)150(251)196-104(139(181)240)63-81(3)4)208-156(257)106(65-83(7)8)198-160(261)115(78-215)206-151(252)109(68-90-74-182-80-184-90)204-163(264)137(86(12)22-2)209-157(258)107(66-84(9)10)199-161(262)116(79-216)207-164(265)138(87(13)217)210-158(259)108(67-88-26-29-91(218)30-27-88)200-155(256)113(72-127(180)226)203-152(253)110(69-124(177)223)185-128(227)54-62-183-129(228)76-213-75-89(211-212-213)28-51-135(239)268-119-53-55-168(18)117(167(119,16)17)52-56-170(20)118(168)41-31-92-93-73-166(14,15)57-59-171(93,165(266)267)60-58-169(92,170)19/h26-27,29-31,74-75,80-87,93-119,136-138,214-218H,21-25,28,32-73,76-79,172H2,1-20H3,(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+,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-,168-,169+,170+,171-/m0/s1
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| InChIKey |
OGCFLHJDNSJCLR-BSSCTPJRSA-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