General Information of the Compound
| Compound ID |
CP0697004
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-6-[[2-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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-carbonyl]oxymethyl]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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C179H282N44O57
|
||||||||||||||||||
| Molecular Weight |
3962.476
|
||||||||||||||||||
| Canonical SMILES |
C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(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](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)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)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C179H282N44O57/c1-23-90(13)144(218-165(269)114(69-87(7)8)208-169(273)123(81-225)216-160(264)117(72-96-77-190-84-193-96)214-172(276)145(91(14)24-2)219-166(270)115(70-88(9)10)209-170(274)124(82-226)217-173(277)146(92(15)227)220-167(271)116(71-95-31-33-98(230)34-32-95)210-164(268)121(76-135(188)238)213-161(265)118(73-132(185)235)194-93(16)228)171(275)205-111(44-54-142(249)250)155(259)201-110(43-53-141(247)248)158(262)215-122(80-224)168(272)204-106(39-49-131(184)234)156(260)212-120(75-134(187)237)162(266)202-105(38-48-130(183)233)152(256)197-103(36-46-128(181)231)150(254)199-107(40-50-138(241)242)153(257)196-102(30-25-27-64-180)149(253)211-119(74-133(186)236)163(267)203-108(41-51-139(243)244)154(258)198-104(37-47-129(182)232)151(255)200-109(42-52-140(245)246)157(261)207-113(68-86(5)6)159(263)206-112(67-85(3)4)148(252)192-66-58-136(239)195-101(147(189)251)29-26-28-65-191-137(240)79-223-78-97(221-222-223)83-279-174(278)179-61-55-99(89(11)12)143(179)100-35-45-126-176(20)59-57-127(280-94(17)229)175(18,19)125(176)56-60-178(126,22)177(100,21)62-63-179/h31-34,77-78,84-88,90-92,99-127,143-146,224-227,230H,11,23-30,35-76,79-83,180H2,1-10,12-22H3,(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,237)(H2,188,238)(H2,189,251)(H,190,193)(H,191,240)(H,192,252)(H,194,228)(H,195,239)(H,196,257)(H,197,256)(H,198,258)(H,199,254)(H,200,255)(H,201,259)(H,202,266)(H,203,267)(H,204,272)(H,205,275)(H,206,263)(H,207,261)(H,208,273)(H,209,274)(H,210,268)(H,211,253)(H,212,260)(H,213,265)(H,214,276)(H,215,262)(H,216,264)(H,217,277)(H,218,269)(H,219,270)(H,220,271)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)/t90-,91-,92+,99-,100+,101-,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-,143+,144-,145-,146-,176-,177+,178+,179-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PMMNLTALVIGSKT-JRPWYRBESA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound