General Information of the Compound
Compound ID
CP0955148
Compound Name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-[1-[2-[[(5S)-5-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-6-amino-6-oxohexyl]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
Formula
C179H282N44O57
Molecular Weight
3962.476
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)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](Cc7cnc[nH]7)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc7ccc(O)cc7)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)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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InChI
InChI=1S/C179H282N44O57/c1-22-90(13)144(218-165(269)113(70-87(7)8)208-169(273)122(82-225)216-160(264)116(73-96-78-190-84-193-96)214-172(276)145(91(14)23-2)219-166(270)114(71-88(9)10)209-170(274)123(83-226)217-173(277)146(92(15)227)220-167(271)115(72-94-30-33-97(229)34-31-94)210-164(268)120(77-134(188)237)213-161(265)117(74-131(185)234)194-93(16)228)171(275)205-110(44-54-141(248)249)155(259)201-109(43-53-140(246)247)158(262)215-121(81-224)168(272)204-105(39-49-130(184)233)156(260)212-119(76-133(187)236)162(266)202-104(38-48-129(183)232)152(256)197-102(36-46-127(181)230)150(254)199-106(40-50-137(240)241)153(257)196-101(29-24-26-65-180)149(253)211-118(75-132(186)235)163(267)203-107(41-51-138(242)243)154(258)198-103(37-47-128(182)231)151(255)200-108(42-52-139(244)245)157(261)207-112(69-86(5)6)159(263)206-111(68-85(3)4)148(252)192-67-59-135(238)195-100(147(189)251)28-25-27-66-191-136(239)80-223-79-95(221-222-223)32-55-142(250)280-126-58-60-176(19)124(175(126,17)18)57-61-178(21)125(176)45-35-99-143-98(89(11)12)56-62-179(143,174(278)279)64-63-177(99,178)20/h30-31,33-34,78-79,84-88,90-92,98-126,143-146,224-227,229H,11,22-29,32,35-77,80-83,180H2,1-10,12-21H3,(H2,181,230)(H2,182,231)(H2,183,232)(H2,184,233)(H2,185,234)(H2,186,235)(H2,187,236)(H2,188,237)(H2,189,251)(H,190,193)(H,191,239)(H,192,252)(H,194,228)(H,195,238)(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,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,278,279)/t90-,91-,92+,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-,123-,124-,125+,126-,143+,144-,145-,146-,176-,177+,178+,179-/m0/s1
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InChIKey
PNZWTFKZPLGGHC-ZPDGMRAJSA-N
Physicochemical Property
logP
-12.1827
Rotatable Bonds
129
Heavy Atom Count
280
Polar Areas
1668.37
Hydrogen Bond Donor Count
51
Hydrogen Bond Acceptor Count
56
Complexity
280

"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).

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PubChem ID
CID: 118716090
ChEMBL ID
CHEMBL3341853
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
Protein ID: PT00252, Env polyprotein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000291 HL2/3
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 44.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8310 nM