Navigation

name Structure Reference Source Properties Activities Metabolism

Circulin E

AlkaPlorer ID: AK322615

Synonym: None

IUPAC Name: 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-64-benzyl-22,88-bis[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,90,93,96-octacosahydroxy-73-[(1R)-1-hydroxyethyl]-46,61-bis(2-hydroxy-2-iminoethyl)-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-76-(2-methylpropyl)-21,87-dioxo-40,67,94-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,89,92,95-octacosaen-7-yl]propanoic acid

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC2=CN=CN2)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CCCCN)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CO)C(O)=N4)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CO)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC(C)C)N=C3O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C(C)C)C(O)=N2

copy

InChI: InChI=1S/C148H220N38O42S6/c1-14-75(11)117-147(227)185-49-27-36-106(185)141(221)176-100-64-229-230-66-102-136(216)161-85(33-21-24-46-149)121(201)173-101-65-231-234-69-105(175-134(214)98(62-187)171-122(202)88(42-44-111(194)195)158-110(193)61-156-120(100)200)140(220)181-115(73(7)8)144(224)170-93(54-80-59-155-84-32-20-19-31-83(80)84)133(213)183-118(76(12)15-2)148(228)186-50-28-37-107(186)142(222)177-103(138(218)163-90(51-71(3)4)132(212)184-119(77(13)189)146(226)172-99(63-188)135(215)180-114(72(5)6)143(223)169-92(52-78-29-17-16-18-30-78)127(207)167-96(57-109(153)192)130(210)174-102)67-232-233-68-104(178-145(225)116(74(9)10)179-124(204)86(34-22-25-47-150)159-129(209)95(56-108(152)191)166-123(203)89(162-137(101)217)43-45-112(196)197)139(219)164-91(53-79-38-40-82(190)41-39-79)126(206)165-94(55-81-60-154-70-157-81)128(208)168-97(58-113(198)199)131(211)160-87(125(205)182-117)35-23-26-48-151/h16-20,29-32,38-41,59-60,70-77,85-107,114-119,155,187-190H,14-15,21-28,33-37,42-58,61-69,149-151H2,1-13H3,(H2,152,191)(H2,153,192)(H,154,157)(H,156,200)(H,158,193)(H,159,209)(H,160,211)(H,161,216)(H,162,217)(H,163,218)(H,164,219)(H,165,206)(H,166,203)(H,167,207)(H,168,208)(H,169,223)(H,170,224)(H,171,202)(H,172,226)(H,173,201)(H,174,210)(H,175,214)(H,176,221)(H,177,222)(H,178,225)(H,179,204)(H,180,215)(H,181,220)(H,182,205)(H,183,213)(H,184,212)(H,194,195)(H,196,197)(H,198,199)/t75-,76-,77+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,114-,115-,116-,117-,118-,119-/m0/s1

copy

InChIKey: OQFFATFPYICMLY-WHBDPGKYSA-N

copy

Reference

PubChem CID: 44575207

NPASS: NPC477634

Properties Information

Molecule Weight: 3396.0139999999883

TPSA？: 1356.65

MolLogP？: 15.695739999999956

Number of H-Donors: 44

Number of H-Acceptors: 49

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 40.0 nM 10.1021/np0103362
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 40.0 nM 10.1021/np1000413
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 50.0 nM 10.1021/np000372l
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 50.0 nM 10.1021/np990432r
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 500.0 nM 10.1021/np1000413

Metabolism Information