NP-MRD: Showing NP-Card for Lyngbyabellin A (NP0003301)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:54 UTC

Updated at

2021-07-15 16:46:03 UTC

NP-MRD ID

NP0003301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lyngbyabellin A

Provided By

NPAtlas

Description

Lyngbyabellin A is found in Lyngbya majuscula. Lyngbyabellin A was first documented in 2000 (PMID: 10843570). Based on a literature review very few articles have been published on (7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-2,5-dihydroxy-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1⁸,¹¹]Tricosa-1(21),2,5,8(23),10,19(22)-hexaene-12,16-dione (PMID: 32197482) (PMID: 28419973).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

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M  END

     RDKit          3D

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    5.2447   -3.9706   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -2.4755    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -5.6715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.1750   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.4155   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.3475   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.0092    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.7403    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.1918    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    1.3592   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    2.1757   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.4526    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    4.0910    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    3.7476   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    4.5711   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    5.8315   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    3.3190   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    3.6845    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    4.5439   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    4.9582    1.9247 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43  5  1  0
 17 13  1  0
 44 40  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  1
  4 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  6
  6 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 14 59  1  0
 18 60  1  6
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 41 84  1  0
M  END


  Mrv1652307012117083D          

 84 86  0  0  0  0            999 V2000
   -7.4051    0.8042   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.2715   -0.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0713    1.3024   -0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1839    2.5581   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    0.7906   -0.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5866   -0.3741    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.5283    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -2.1494    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -2.0833   -0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0793   -3.3670   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -4.5111   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -5.3188   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -4.8454    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -5.8675    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -5.6231    1.3384 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -4.2752    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -4.0829   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -3.3736   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1685   -4.1906   -0.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5001   -4.6509    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -3.3492   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -5.2881   -0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.2800    0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -1.0182    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -0.6682    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.0673    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051   -0.1332   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.1533    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.4181    0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4458    2.4386   -0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8660    3.8103   -0.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6724    4.8878   -1.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0121    5.2024   -0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0487    4.1177   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    5.8536    1.0358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    6.5619   -1.6335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.6465    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    2.5516    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    3.2313    3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    2.7774    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    3.9871    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    3.5819    0.7790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    1.9296    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.7816    0.9497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729    1.8941   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143    0.4398    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    0.3966   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.6840   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    0.0100   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.5410    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.4322   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    2.8962   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    3.4296   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.6051   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -0.3367    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -1.3529   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.0866   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -3.4410   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -6.6199    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -3.1828   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -3.8991    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -4.6887    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.6740    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -3.0909   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.9706   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -2.4755    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -5.6715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.1750   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.4155   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.3475   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.0092    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.7403    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.1918    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    1.3592   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    2.1757   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.4526    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    4.0910    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    3.7476   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    4.5711   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    5.8315   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    3.3190   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    3.6845    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    4.5439   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    4.9582    1.9247 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43  5  1  0  0  0  0
 17 13  1  0  0  0  0
 44 40  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3 50  1  1  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  6  0  0  0
  6 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 14 59  1  0  0  0  0
 18 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  6  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 41 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC1=N2)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t15-,18-,20-,21+/m0/s1

> <INCHI_KEY>
VJSNPXXBMRWPEJ-CEDBRAGKSA-N

> <FORMULA>
C29H40Cl2N4O7S2

> <MOLECULAR_WEIGHT>
691.68

> <EXACT_MASS>
690.1715474

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.56905082695884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.971009724999998

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761098042385623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.647574151889158

> <JCHEM_PKA_STRONGEST_BASIC>
-0.65195775217675

> <JCHEM_POLAR_SURFACE_AREA>
156.81

> <JCHEM_REFRACTIVITY>
167.48039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
   -7.4051    0.8042   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.2715   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713    1.3024   -0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1839    2.5581   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    0.7906   -0.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5866   -0.3741    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.5283    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -2.1494    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -2.0833   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -3.3670   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -4.5111   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -5.3188   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -4.8454    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -5.8675    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4770   -4.0829   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -3.3736   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1685   -4.1906   -0.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5001   -4.6509    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -3.3492   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3015   -0.6682    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.0673    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6051   -0.1332   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.1533    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.4181    0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4458    2.4386   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    3.8103   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    4.8878   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    5.2024   -0.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0487    4.1177   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    5.8536    1.0358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    6.5619   -1.6335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.6465    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    2.5516    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    3.2313    3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    2.7774    1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    3.9871    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    3.5819    0.7790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    1.9296    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.7816    0.9497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729    1.8941   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143    0.4398    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    0.3966   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -0.6840   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    0.0100   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.5410    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.4322   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    2.8962   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    3.4296   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.6051   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -0.3367    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -1.3529   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.0866   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -3.4410   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -6.6199    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -3.1828   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -3.8991    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -4.6887    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.6740    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -3.0909   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.9706   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -2.4755    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -5.6715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.1750   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.4155   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.3475   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.0092    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.7403    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.1918    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    1.3592   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    2.1757   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.4526    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    4.0910    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    3.7476   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326    4.5711   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    5.8315   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    3.3190   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    3.6845    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    4.5439   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    4.9582    1.9247 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
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 42 43  1  0
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 43  5  1  0
 17 13  1  0
 44 40  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
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  3 50  1  1
  4 51  1  0
  4 52  1  0
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  9 56  1  0
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 14 59  1  0
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 28 73  1  0
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 34 81  1  0
 34 82  1  0
 34 83  1  0
 41 84  1  0
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      -7.405   0.804  -0.675  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.000   0.272  -0.757  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.071   1.302  -0.214  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.184   2.558  -1.017  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.626   0.791  -0.158  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.587  -0.374   0.700  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.819  -1.528   0.487  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.388  -2.149   1.494  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.469  -2.083  -0.861  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.079  -3.367  -1.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.793  -4.511  -0.248  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.728  -5.319  -0.011  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.442  -4.845   0.299  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.094  -5.867   1.176  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.591  -5.623   1.338  0.00  0.00           S+0
HETATM   16  C   UNK     0       0.757  -4.275   0.313  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.477  -4.083  -0.098  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.889  -3.374  -0.157  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.168  -4.191  -0.107  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.500  -4.651   1.275  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.310  -3.349  -0.623  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.064  -5.288  -0.973  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.918  -2.280   0.679  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.440  -1.018   0.622  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.302  -0.668   1.072  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.243   0.067   0.015  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.605  -0.133  -1.415  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.529   0.153   0.845  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.503   1.418   0.101  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.446   2.439  -0.530  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.866   3.810  -0.521  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.672   4.888  -1.155  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.012   5.202  -0.631  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.049   4.118  -0.683  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       3.954   5.854   1.036  0.00  0.00          Cl+0
HETATM   36 Cl   UNK     0       4.659   6.562  -1.634  0.00  0.00          Cl+0
HETATM   37  O   UNK     0       1.250   1.647   1.446  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.375   2.552   2.010  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.727   3.231   3.009  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.004   2.777   1.486  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.666   3.987   1.526  0.00  0.00           C+0
HETATM   42  S   UNK     0      -3.166   3.582   0.779  0.00  0.00           S+0
HETATM   43  C   UNK     0      -2.851   1.930   0.474  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.643   1.782   0.950  0.00  0.00           N+0
HETATM   45  H   UNK     0      -7.473   1.894  -0.646  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.914   0.440   0.265  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.048   0.397  -1.501  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.983  -0.684  -0.191  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.801   0.010  -1.812  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.400   1.541   0.825  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.918   2.432  -1.862  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.247   2.896  -1.463  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.571   3.430  -0.413  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.260   0.605  -1.181  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.196  -0.337   1.558  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.871  -1.353  -1.591  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.373  -2.087  -1.020  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.827  -3.441  -1.758  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.768  -6.620   1.626  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.630  -3.183  -1.221  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.146  -3.899   2.013  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.605  -4.689   1.377  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.138  -5.674   1.507  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.183  -3.091  -1.694  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.245  -3.971  -0.497  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.423  -2.475   0.040  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.170  -5.672  -0.904  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.750  -1.175  -1.697  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.931   0.416  -2.117  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.620   0.348  -1.561  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.483   1.009   1.563  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.649  -0.740   1.492  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.428   0.192   0.195  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.613   1.359  -0.535  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.762   2.176  -1.532  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.348   2.453   0.139  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.555   4.091   0.521  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.898   3.748  -1.114  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.833   4.571  -2.245  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.052   5.832  -1.295  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.847   3.319  -1.403  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.288   3.684   0.322  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.055   4.544  -0.999  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.339   4.958   1.925  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5   50                                             
CONECT    4    3   51   52   53                                             
CONECT    5    3    6   43   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   56   57                                             
CONECT   10    9   11   58                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   23   60                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   19   67                                                       
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26   68   69   70                                             
CONECT   28   26   71   72   73                                             
CONECT   29   26   30   37   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   32   77   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33   81   82   83                                             
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42   84                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44    5                                                  
CONECT   44   43   40                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   14                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   41                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
   -7.4051    0.8042   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    0.2715   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1839    2.5581   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    0.7906   -0.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5866   -0.3741    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.5283    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -2.1494    1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -2.0833   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -3.3670   -0.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -4.5111   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -5.3188   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -4.8454    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -5.8675    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -5.6231    1.3384 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -4.2752    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -4.0829   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -3.3736   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3735   -2.0866   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -3.4410   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -6.6199    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -3.1828   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -3.8991    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -4.6887    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.6740    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -3.0909   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.9706   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -2.4755    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -5.6715   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.1750   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.4155   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.3475   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.0092    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.7403    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.1918    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    1.3592   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3475    2.4526    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    4.0910    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 41 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(7S,14S,18S)-7-[(2S)-butan-2-yl]-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-13,17-dioxa-9,20-dithia-3,6,22,23-tetraazatricyclo[17.2.1.1^{8,11}]tricosa-1(21),8(23),10,19(22)-tetraene-2,5,12,16-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2=CSC(=N2)[C@@H](OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)C2=CSC1=N2)C(C)(C)O

InChI Identifier

InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t15-,18-,20-,21+/m0/s1

InChI Key

VJSNPXXBMRWPEJ-CEDBRAGKSA-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
Lyngbya majuscula	NPAtlas	10843570

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	4.64	ALOGPS
logP	4.97	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.48 m³·mol⁻¹	ChemAxon
Polarizability	70.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA027363

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10235645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luesch H, Yoshida WY, Moore RE, Paul VJ, Mooberry SL: Isolation, structure determination, and biological activity of Lyngbyabellin A from the marine cyanobacterium lyngbya majuscula. J Nat Prod. 2000 May;63(5):611-5. doi: 10.1021/np990543q. [PubMed:10843570 ]
Sweeney-Jones AM, Gagaring K, Antonova-Koch J, Zhou H, Mojib N, Soapi K, Skolnick J, McNamara CW, Kubanek J: Antimalarial Peptide and Polyketide Natural Products from the Fijian Marine Cyanobacterium Moorea producens. Mar Drugs. 2020 Mar 18;18(3). pii: md18030167. doi: 10.3390/md18030167. [PubMed:32197482 ]
Swain SS, Paidesetty SK, Padhy RN: Antibacterial, antifungal and antimycobacterial compounds from cyanobacteria. Biomed Pharmacother. 2017 Jun;90:760-776. doi: 10.1016/j.biopha.2017.04.030. Epub 2017 Apr 15. [PubMed:28419973 ]

Showing NP-Card for Lyngbyabellin A (NP0003301)

MOL for NP0003301 (Lyngbyabellin A)

3D MOL for NP0003301 (Lyngbyabellin A)

3D SDF for NP0003301 (Lyngbyabellin A)

3D-SDF for NP0003301 (Lyngbyabellin A)

PDB for NP0003301 (Lyngbyabellin A)

3D PDB for NP0003301 (Lyngbyabellin A)

SMILES for NP0003301 (Lyngbyabellin A)

INCHI for NP0003301 (Lyngbyabellin A)

Structure for NP0003301 (Lyngbyabellin A)

3D Structure for NP0003301 (Lyngbyabellin A)