General Information of the Compound
Compound ID
CP0461449
Compound Name
(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-di(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
C64H115N11O15
Molecular Weight
1278.686
Canonical SMILES
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\CO)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@](O)(NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O)C(C)C)[C@@H](C)O
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InChI
InChI=1S/C64H115N11O15/c1-34(2)28-44-59(85)72(20)47(31-37(7)8)55(81)65-42(16)54(80)69-64(90,40(13)14)63(89)73(21)48(32-38(9)10)57(83)67-45(29-35(3)4)60(86)74(22)51(39(11)12)62(88)75(23)52(53(79)41(15)26-24-25-27-76)58(84)68-50(43(17)77)61(87)70(18)33-49(78)71(19)46(30-36(5)6)56(82)66-44/h24-25,34-48,50-53,76-77,79,90H,26-33H2,1-23H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,80)/b25-24+/t41-,42+,43-,44+,45+,46-,47-,48+,50+,51+,52+,53-,64+/m1/s1
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InChIKey
DKJXSKSIKYKEDU-JEMOSOMYSA-N
Physicochemical Property
logP
1.2162
Rotatable Bonds
18
Heavy Atom Count
90
Polar Areas
348.28
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
15
Complexity
90

"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: 73350277
ChEMBL ID
CHEMBL2372498
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 = 15800 nM
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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 = 1480 nM
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