General Information of the Compound
Compound ID
CP0466933
Compound Name
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
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Structure
Formula
C64H115N11O12
Molecular Weight
1230.689
Canonical SMILES
CC\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C
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InChI
InChI=1S/C64H115N11O12/c1-26-27-28-29-42(16)54(77)53-58(81)68-50(39(10)11)62(85)69(19)34-49(76)70(20)45(30-35(2)3)57(80)67-51(40(12)13)63(86)71(21)46(31-36(4)5)56(79)65-43(17)55(78)66-44(18)59(82)72(22)47(32-37(6)7)60(83)73(23)48(33-38(8)9)61(84)74(24)52(41(14)15)64(87)75(53)25/h27-28,35-48,50-54,77H,26,29-34H2,1-25H3,(H,65,79)(H,66,78)(H,67,80)(H,68,81)/b28-27+/t42-,43+,44-,45-,46-,47+,48+,50+,51-,52+,53+,54-/m1/s1
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InChIKey
VJXNTPUOJCCJNZ-BUHIAEPTSA-N
Physicochemical Property
logP
3.9051
Rotatable Bonds
16
Heavy Atom Count
87
Polar Areas
278.8
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
12
Complexity
87

"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: 73351780
ChEMBL ID
CHEMBL2372470
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
IC50 = 2000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02015, fMet-Leu-Phe receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS