NP-MRD: Showing NP-Card for Kibdelone B rhamnoside (NP0006643)

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Record Information

Version

1.0

Created at

2020-12-09 03:36:00 UTC

Updated at

2021-07-15 16:55:23 UTC

NP-MRD ID

NP0006643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kibdelone B rhamnoside

Provided By

NPAtlas

Description

Kibdelone B rhamnoside is found in Kibdelosporangium. It was first documented in 2007 (PMID: 17091523). Based on a literature review very few articles have been published on Kibdelone B rhamnoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 87 93  0  0  0  0            999 V2000
   11.4697   -0.7935    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -0.9742    2.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    0.3949    2.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9567    0.3386    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    0.1144    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -0.0941   -0.6016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    0.0556    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    0.2187    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.4434    2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5907    3.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    0.4978    2.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    0.7338    4.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.1570    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    0.3162    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.0773   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -0.2396   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.5000   -3.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3092    0.2135    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3820    0.1973   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9839   -1.4352   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6819    0.3282    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3873    1.4121   -4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.4268   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.0014   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4600   -0.8005   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
   11.4697   -0.7935    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -0.9742    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    0.3949    2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9166    0.4152   -4.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.3983   -4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.3282    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    0.3931   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4121   -4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.4268   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.0014   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -2.0073   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.6654   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    0.7239   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4600   -0.8005   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -0.7112    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911   -0.2160    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8829   -2.5545    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -1.7598    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -2.3482    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -1.6361    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9867   -1.2206    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7837    1.1970    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4095    0.8566   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    2.1270    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9432    1.5743   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -0.8221    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    2.0508    0.7256 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 36 48  1  0
 48 49  1  0
 16 50  1  0
 50 51  2  0
 11  4  1  0
 20 15  1  0
 29 23  1  0
 46 38  1  0
 50  7  1  0
 30 19  1  0
 48 26  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 17 62  1  0
 17 63  1  0
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 18 65  1  0
 22 66  1  0
 32 67  1  0
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 32 69  1  0
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 35 72  1  0
 35 73  1  0
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 38 75  1  1
 40 76  1  1
 41 77  1  0
 41 78  1  0
 41 79  1  0
 42 80  1  6
 43 81  1  0
 44 82  1  1
 45 83  1  0
 46 84  1  6
 47 85  1  0
 48 86  1  1
 49 87  1  0
M  END


  Mrv1652307012119063D          

 87 93  0  0  0  0            999 V2000
   11.4697   -0.7935    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -0.9742    2.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    0.3949    2.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9567    0.3386    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    0.1144    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -0.0941   -0.6016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    0.0556    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    0.2187    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.4434    2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5907    3.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    0.4978    2.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    0.7338    4.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.1570    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    0.3162    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.0773   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -0.2396   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.5000   -3.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0664   -0.4714   -3.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2081   -0.1212   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3522    0.4486   -5.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9168   -0.5472    2.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1920   -1.8595    2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3820    0.1973   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2023    1.0228    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2832    0.7929   -1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.1147    0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5285    1.2031    1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  2  0  0  0  0
 11  4  1  0  0  0  0
 20 15  1  0  0  0  0
 29 23  1  0  0  0  0
 46 38  1  0  0  0  0
 50  7  1  0  0  0  0
 30 19  1  0  0  0  0
 48 26  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 17 62  1  0  0  0  0
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 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 22 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  6  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  6  0  0  0
 38 75  1  1  0  0  0
 40 76  1  1  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
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 42 80  1  6  0  0  0
 43 81  1  0  0  0  0
 44 82  1  1  0  0  0
 45 83  1  0  0  0  0
 46 84  1  6  0  0  0
 47 85  1  0  0  0  0
 48 86  1  1  0  0  0
 49 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C(OC([H])([H])[H])C2=C1C1=C(C(=O)C4=C(C(=O)N(C(=C4Cl)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])C2([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H36ClNO14/c1-5-6-13-22(36)18-19(34(47)37(13)3)26(42)16-11(24(18)40)7-8-12-17(16)27(43)21-28(44)20-25(41)15(9-14(38)32(20)51-33(21)31(12)48-4)50-35-30(46)29(45)23(39)10(2)49-35/h10,14-15,23,25,29-30,35,38-39,41,43,45-46H,5-9H2,1-4H3/t10-,14+,15+,23-,25+,29+,30+,35-/m1/s1

> <INCHI_KEY>
GNHBMFNCGFYQQR-BQKZIZRYSA-N

> <FORMULA>
C35H36ClNO14

> <MOLECULAR_WEIGHT>
730.12

> <EXACT_MASS>
729.1824325

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0630521135225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12S,13R)-4-chloro-10,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-12-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,5,6,7,10,11,12,13,14,16-decahydro-1H-9-oxa-2-azahexaphene-1,5,14,16-tetrone

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.9276055890000003

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.175564030312962

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.787067865941046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3490255803055993

> <JCHEM_POLAR_SURFACE_AREA>
229.81999999999996

> <JCHEM_REFRACTIVITY>
179.38349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12S,13R)-4-chloro-10,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-12-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,5,14,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
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    3.0941    0.3162    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1920   -1.8595    2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.470  -0.794   2.770  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.020  -0.974   2.350  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.377   0.395   2.279  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.957   0.339   1.877  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.658   0.114   0.551  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       8.955  -0.094  -0.602  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       6.342   0.056   0.141  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.321   0.219   1.043  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.633   0.443   2.372  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.705   0.591   3.185  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.944   0.498   2.757  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.223   0.734   4.152  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.903   0.157   0.604  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.094   0.316   1.489  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.606  -0.077  -0.785  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.582  -0.240  -1.679  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.433  -0.500  -3.124  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.066  -0.471  -3.628  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.997  -0.329  -2.608  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.208  -0.121  -1.244  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.145   0.013  -0.378  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.309   0.214   0.940  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.157  -0.063  -0.892  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.243   0.065  -0.066  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.135   0.249   1.143  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.523  -0.023  -0.649  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.629  -0.229  -2.003  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.588  -0.349  -2.776  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.372  -0.268  -2.236  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.691  -0.399  -3.077  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.470  -0.609  -4.458  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.352   0.449  -5.377  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.981  -0.323  -2.639  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.538  -1.587  -2.494  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.832   0.710  -1.888  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.989   0.219  -0.480  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.849   1.042   0.242  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.967   0.347   0.633  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.038   0.419   2.034  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.917  -0.547   2.530  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.192  -1.859   2.732  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.044  -0.812   1.552  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.161  -1.180   2.305  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.405   0.443   0.786  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.382   0.197  -0.163  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.202   1.023   0.092  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.283   0.793  -1.279  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.669   0.115   0.255  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.529   1.203   1.118  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.996  -0.178  -1.247  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.946  -0.328  -2.071  0.00  0.00           O+0
HETATM   52  H   UNK     0      11.533  -0.617   3.873  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.832   0.160   2.288  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.105  -1.633   2.490  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.055  -1.409   1.317  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.469  -1.662   3.010  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.443   0.846   3.295  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.938   0.987   1.523  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.631   1.772   4.276  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.958  -0.038   4.489  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.320   0.683   4.762  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.984  -1.435  -3.426  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.033   0.320  -3.632  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.917   0.415  -4.321  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.856  -1.398  -4.216  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.682   0.328   1.686  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.589   0.393  -5.967  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.387   1.412  -4.832  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.248   0.427  -6.041  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.973  -0.001  -3.692  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.141  -2.007  -1.712  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.268   1.665  -1.945  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.790   0.724  -2.405  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.460  -0.801  -0.548  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.987  -0.711   0.296  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.291  -0.216   3.510  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.883  -2.555   3.283  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.287  -1.760   3.362  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.907  -2.348   1.780  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.803  -1.636   0.875  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.987  -1.221   1.762  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.784   1.197   1.519  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.409   0.857  -0.879  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.121   2.127   0.312  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.943   1.574  -1.774  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.716  -0.822   0.869  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.832   2.051   0.726  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12    4                                                  
CONECT   12   11   59   60   61                                             
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   64   65                                             
CONECT   19   18   20   30                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   66                                                       
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   48                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   23                                                  
CONECT   30   29   31   19                                                  
CONECT   31   30   32                                                       
CONECT   32   31   67   68   69                                             
CONECT   33   27   34   35   70                                             
CONECT   34   33   71                                                       
CONECT   35   33   36   72   73                                             
CONECT   36   35   37   48   74                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   46   75                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42   76                                             
CONECT   41   40   77   78   79                                             
CONECT   42   40   43   44   80                                             
CONECT   43   42   81                                                       
CONECT   44   42   45   46   82                                             
CONECT   45   44   83                                                       
CONECT   46   44   47   38   84                                             
CONECT   47   46   85                                                       
CONECT   48   36   49   26   86                                             
CONECT   49   48   87                                                       
CONECT   50   16   51    7                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   22                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   49                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

RDKit          3D

87 93  0  0  0  0  0  0  0  0999 V2000
   11.4697   -0.7935    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -0.9742    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    0.3949    2.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    0.3386    1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    0.1144    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -0.0941   -0.6016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3420    0.0556    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206    0.2187    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    0.4434    2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.5907    3.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    0.4978    2.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    0.7338    4.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    0.1570    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    0.3162    1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.0773   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -0.2396   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.5000   -3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -0.4714   -3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -0.3289   -2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.1212   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3092    0.2135    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5878   -0.3486   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9887    0.2190   -0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.0384    0.4187    2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0439   -0.8115    1.5520 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1051   -1.6326    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4434    0.8463    3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    0.9872    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    1.7715    4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   -0.0377    4.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    0.6833    4.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -1.4352   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.3195   -3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.4152   -4.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.3983   -4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.3282    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    0.3931   -5.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4121   -4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.4268   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.0014   -3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -2.0073   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.6654   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4600   -0.8005   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8829   -2.5545    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -1.7598    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -2.3482    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8025   -1.6361    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9867   -1.2206    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7837    1.1970    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4095    0.8566   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9432    1.5743   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -0.8221    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    2.0508    0.7256 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  2  0
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  1 53  1  0
  1 54  1  0
  2 55  1  0
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  3 57  1  0
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 48 86  1  1
 49 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₃₆ClNO₁₄

Average Mass

730.1200 Da

Monoisotopic Mass

729.18243 Da

IUPAC Name

(10S,12S,13R)-4-chloro-10,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-12-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,5,6,7,10,11,12,13,14,16-decahydro-1H-9-oxa-2-azahexaphene-1,5,14,16-tetrone

Traditional Name

(10S,12S,13R)-4-chloro-10,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-12-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,5,14,16-tetrone

CAS Registry Number

Not Available

SMILES

CCCC1=C(Cl)C2=C(C(=O)N1C)C(=O)C1=C(CCC3=C(OC)C4=C(C(O)=C13)C(=O)C1=C(O4)[C@@H](O)C[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O)C2=O

InChI Identifier

InChI=1S/C35H36ClNO14/c1-5-6-13-22(36)18-19(34(47)37(13)3)26(42)16-11(24(18)40)7-8-12-17(16)27(43)21-28(44)20-25(41)15(9-14(38)32(20)51-33(21)31(12)48-4)50-35-30(46)29(45)23(39)10(2)49-35/h10,14-15,23,25,29-30,35,38-39,41,43,45-46H,5-9H2,1-4H3/t10-,14+,15+,23-,25+,29+,30+,35-/m1/s1

InChI Key

GNHBMFNCGFYQQR-BQKZIZRYSA-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
Kibdelosporangium	NPAtlas	17091523

Chemical Taxonomy

Classification

Not classified

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	1.65	ALOGPS
logP	0.93	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.38 m³·mol⁻¹	ChemAxon
Polarizability	74.06 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011825

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17267082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ratnayake R, Lacey E, Tennant S, Gill JH, Capon RJ: Kibdelones: novel anticancer polyketides from a rare Australian actinomycete. Chemistry. 2007;13(5):1610-9. doi: 10.1002/chem.200601236. [PubMed:17091523 ]

Showing NP-Card for Kibdelone B rhamnoside (NP0006643)

MOL for NP0006643 (Kibdelone B rhamnoside)

3D MOL for NP0006643 (Kibdelone B rhamnoside)

3D SDF for NP0006643 (Kibdelone B rhamnoside)

3D-SDF for NP0006643 (Kibdelone B rhamnoside)

PDB for NP0006643 (Kibdelone B rhamnoside)

3D PDB for NP0006643 (Kibdelone B rhamnoside)

SMILES for NP0006643 (Kibdelone B rhamnoside)

INCHI for NP0006643 (Kibdelone B rhamnoside)

Structure for NP0006643 (Kibdelone B rhamnoside)

3D Structure for NP0006643 (Kibdelone B rhamnoside)