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Actagardine B

PubChem CID
139584826
Structure
Actagardine B_small.png
Molecular Formula
Synonyms
  • Actagardine B
  • CHEBI:203263
Molecular Weight
1890.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-04
  • Modify:
    2024-12-07
Description
Actagardine B is a polypeptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Actagardine B.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4S,5S,11R,12S,15S,21R,22S,28S,33S,36S,41S,44S)-11-[[(3R,6S,15S,18S)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-44-butan-2-yl-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-33-propan-2-yl-3,13,23λ4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C81H124N20O24S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-127-40(12)62(101-74(116)52-30-126-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)78(120)89-49(23-35(4)5)71(113)100-63(79(121)99-61)41(13)128-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-129(125)42(14)64(96-57(104)27-85-68(53)110)80(122)90-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,122)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,121)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38?,39-,40-,41-,42-,45+,47-,48-,49?,50?,51-,52-,53+,54-,55?,59-,60-,61-,62-,63+,64-,129?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

QZCUHJNRQAFEFU-HMKORLBLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2CS[C@H]([C@@H](C(=O)NC(C(=O)N[C@H]([C@@H](SC[C@H]3C(=O)N[C@H](C(=O)NC(CS(=O)[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)C(C)C)CC(C)C)NC(=O)CNC2=O)C)C(=O)O)C)C)C(=O)N1)CC(C)C)NC(=O)[C@@H]4CSC[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC(C(=O)N[C@H](C(=O)N4)C(C)C)CC5=CNC6=CC=CC=C65)CO)N)C)CCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C81H124N20O24S4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1890.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
29
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1888.7980196 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1888.7980196 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
773Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
129
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
4100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
17
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Literature

5.1 Chemical Co-Occurrences in Literature

5.2 Chemical-Gene Co-Occurrences in Literature

6 Classification

6.1 ChEBI Ontology

6.2 The Natural Products Atlas Classification

6.3 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS