Dactylocycline A

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Description

Dactylocycline A is a tetracycline derivative with activity against some tetracycline-resistant microorganisms. Dactylocycline A is produced by fermentation of Dactylosporangium sp. and was found to be the most abundant glycoside in the initial fermentation. Dactylocycline A is acid-sensitive and readily hydrolyzes to the common sugar-free core substance dactylocyclinone. Although the sugar-free core has cross-resistance with tetracycline, Dactylocycline A exhibits activity against some tetracycline-resistant microorganisms[1].

CAS Number

125622-12-0

UNSPSC

12352005

Target

Endogenous Metabolite

Type

Natural Products

Related Pathways

Metabolic Enzyme/Protease

Applications

COVID-19-immunoregulation

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/dactylocycline-a.html

Smiles

O=C(N)C(C([C@@]1(O)C(O)=C2[C@@]([H])([C@](C)(C3=C(C(OC)=CC(O)=C3C2=O)Cl)O[C@@H]4O[C@@H](C)[C@H](OC)[C@](C4)(NO)C)C[C@@]1(O)[C@@H]5N(C)C)=O)=C5O

Molecular Formula

C31H40ClN3O13

Molecular Weight

698.11

References & Citations

[1]Dactylocyclines, novel tetracycline derivatives produced by a Dactylosporangium sp. II. Structure elucidation

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Dactylocycline A

Dactylocycline A is a member of tetracyclines.

CAS Number	125622-12-0
PubChem CID	54691827
IUPAC Name	(4S,4aR,5aS,6R,12aS)-7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-6-[(2S,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-2-yl]oxy-8-methoxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide
Molecular Formula	C31H40ClN3O13
Molecular Weight	698.1
XLogP	0.2
Topological Polar Surface Area	251
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Heavy Atom Count	48
Formal Charge	0
Complexity	1440

SMILES

C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@]2([C@H]3C[C@]4([C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)NO)OC

InChI

InChI=1S/C31H40ClN3O13/c1-11-26(46-7)28(2,34-44)10-15(47-11)48-29(3)12-9-30(42)23(35(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(45-6)20(32)19(17)29/h8,11-12,15,23,26,34,36-37,40,42-44H,9-10H2,1-7H3,(H2,33,41)/t11-,12-,15-,23+,26-,28-,29+,30+,31-/m0/s1

InChIKey

TUXHICHKDSJQIG-XKPXZWBCSA-N

Chemical Structure

2D Structure

CAS: 125622-12-0

CID: 54691827

Formula: C31H40ClN3O13

MW: 698.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	698.1
XLogP3	0.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	697.2249660
Monoisotopic Mass	697.2249660
Topological Polar Surface Area	251 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1440
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5773717	Dactylocycline A
MBS5773718	Dactylocycline B
GTR19223649-01	Dactylocycline E
GTR19200394-01	Dactylocycline D

Dactylocycline A

Chemical Information

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