NP-MRD: Showing NP-Card for 1'-Demethylclindamycin (NP0062287)

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Record Information

Version

2.0

Created at

2022-04-28 06:58:46 UTC

Updated at

2022-04-28 06:58:47 UTC

NP-MRD ID

NP0062287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1'-Demethylclindamycin

Description

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidic acid belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. 1'-Demethylclindamycin is found in Streptomyces lincolnensis and Streptomyces punipalus. Based on a literature review very few articles have been published on (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208582D          

 26 27  0  0  1  0            999 V2000
   -0.1787    0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6282    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 13  9  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  1  0  0  0
  1 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    6.9999   -0.7724    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -0.4966    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    0.8796    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.0523    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2039    2.3891   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.1592   -1.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.8594   -1.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5446    0.8645   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    1.9840    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.2924    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -0.2272    0.8733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1158   -0.9650    2.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0500   -0.3924    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -2.7152    1.9358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -0.6044    0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8928    0.2640   -0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    0.2757   -0.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9095    1.6257   -1.9690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    3.1847   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989   -1.0835   -1.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7785   -1.6192   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -2.0295   -1.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0407   -3.3048   -1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.9927   -0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4428   -2.7723    0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.0768   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -1.7625    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -0.0342    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -0.7966   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -0.5687    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -1.2925    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.0533   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    1.6076    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    0.9032    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    3.0709   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    2.8516    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    2.8587   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.3685   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.2120   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    0.8545    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -0.8284    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.7519    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.7113    4.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    0.7154    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.4592    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.3450    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    4.0617   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    3.1406   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    3.2178   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -0.9247   -2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897   -0.9842   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -1.7629   -2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880   -3.6636   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -2.4689   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.1448    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -0.2125   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -0.8176   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 26  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 26  4  1  0
 24 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  1
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  6
 26 56  1  0
 26 57  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  1
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  1
 17 46  1  1
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  6
 21 51  1  0
 22 52  1  6
 23 53  1  0
 24 54  1  6
 25 55  1  0
M  END


  Mrv1652304282208582D          

 26 27  0  0  1  0            999 V2000
   -0.1787    0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6282    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0392   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 13  9  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  1  0  0  0
  1 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1CN[C@@H](C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@@H](SC)[C@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12+,13-,14+,15+,17-/m0/s1

> <INCHI_KEY>
HDBHHHCDEYATPY-UJCDKWFHSA-N

> <FORMULA>
C17H31ClN2O5S

> <MOLECULAR_WEIGHT>
410.95

> <EXACT_MASS>
410.164221

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46060315596882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.6546897029999998

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.062103035461835

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40736195650669

> <JCHEM_PKA_STRONGEST_BASIC>
9.955003931022755

> <JCHEM_POLAR_SURFACE_AREA>
111.05000000000001

> <JCHEM_REFRACTIVITY>
100.42259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.334   1.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.173   0.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.073  -1.396   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.104  -0.252   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       6.668  -3.850   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       1.334  -8.470   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.960   2.489   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.055   3.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.681   5.141   0.000  0.00  0.00           C+0
CONECT    1    2    5   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   14                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidate	Generator
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidate	Generator
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidic acid	Generator

Chemical Formula

C₁₇H₃₁ClN₂O₅S

Average Mass

410.9500 Da

Monoisotopic Mass

410.16422 Da

IUPAC Name

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide

Traditional Name

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCC[C@H]1CN[C@@H](C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@@H](SC)[C@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12+,13-,14+,15+,17-/m0/s1

InChI Key

HDBHHHCDEYATPY-UJCDKWFHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces lincolnensis	Bacteria	KNApSAcK
Streptomyces punipalus	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Thioglycosides

Alternative Parents

Substituents

S-glycosyl compound
Oxane
Monosaccharide
Pyrrolidine
Monothioacetal
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Secondary amine
Polyol
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.52	ALOGPS
logP	0.65	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	111.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.42 m³·mol⁻¹	ChemAxon
Polarizability	42.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162924484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1'-Demethylclindamycin (NP0062287)

MOL for NP0062287 (1'-Demethylclindamycin)

3D MOL for NP0062287 (1'-Demethylclindamycin)

3D SDF for NP0062287 (1'-Demethylclindamycin)

3D-SDF for NP0062287 (1'-Demethylclindamycin)

PDB for NP0062287 (1'-Demethylclindamycin)

3D PDB for NP0062287 (1'-Demethylclindamycin)

SMILES for NP0062287 (1'-Demethylclindamycin)

INCHI for NP0062287 (1'-Demethylclindamycin)

Structure for NP0062287 (1'-Demethylclindamycin)

3D Structure for NP0062287 (1'-Demethylclindamycin)