NP-MRD: Showing NP-Card for Guineamide A (NP0004646)

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Record Information

Version

2.0

Created at

2020-12-09 02:04:45 UTC

Updated at

2021-07-15 16:49:45 UTC

NP-MRD ID

NP0004646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guineamide A

Provided By

NPAtlas

Description

Guineamide A is found in Lyngbya majuscula. Guineamide A was first documented in 2003 (PMID: 12828459). Based on a literature review very few articles have been published on guineamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117543D          

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M  END

     RDKit          3D

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    1.1229   -1.5606    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -2.4585    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -4.0859   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -3.3577   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -4.8831   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -3.4464    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -4.8691    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -4.3026    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -4.7757   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -3.6792   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -3.6168   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -2.2660    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -3.9091    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -3.2752    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.4366    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.1053    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.2832    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -0.1379    3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -1.4127    2.1015 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 11  7  1  0
 24 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  8 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  1
 30 69  1  1
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 42 83  1  6
 43 84  1  0
 43 85  1  0
 43 86  1  0
M  END


  Mrv1652307012117543D          

 86 88  0  0  0  0            999 V2000
   -5.3187   -0.1750   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    0.9178   -0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2051    1.0618    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4799    2.1435    1.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    3.5192    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    4.2614    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    4.0478   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    5.1975   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    5.2612   -1.7291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    3.8522   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    3.3953   -0.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    3.0963   -1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1466    2.6908   -2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    1.9659   -0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    1.4883    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.5698    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.8795    0.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2546    1.7919    0.9763 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6330    1.2914    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    1.6618   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    1.1852   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.2813    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -0.1294    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    0.3663    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    0.2382   -0.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    1.0297   -1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -1.1097   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -1.4849   -2.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.1031   -0.1733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5151   -3.0679    0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2447   -3.8752   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -3.9732    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -2.7382   -0.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -3.7569   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.3969   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -2.3804   -1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.0483    1.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4497   -2.9563    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.6910    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -0.0535    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.6476    2.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -0.1947    1.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0985   -0.3637    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    0.0726   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -0.2099   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -1.1766   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    1.9002   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545    0.7527   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    1.2733   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.8853    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    5.8930   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    3.8241   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    1.6368   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.9473   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    3.3867   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.4121   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -0.0009    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    2.0219    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.7231    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    2.4039   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.5387   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685   -0.0733    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   -0.8487    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    0.0336    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    2.0890   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.5362   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.9302   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -1.5606    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -2.4585    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -4.0859   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -3.3577   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -4.8831   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -3.4464    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -4.8691    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -4.3026    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -4.7757   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -3.6792   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -3.6168   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -2.2660    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -3.9091    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -3.2752    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.4366    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.1053    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.2832    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -0.1379    3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -1.4127    2.1015 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  3  1  0  0  0  0
 11  7  1  0  0  0  0
 24 19  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  8 51  1  0  0  0  0
 12 52  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 17 57  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 29 68  1  1  0  0  0
 30 69  1  1  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 42 83  1  6  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H43N5O6S/c1-9-22-18(4)31(41)42-20(6)29(39)36(8)25(17(2)3)30(40)35(7)24(15-21-13-11-10-12-14-21)27(38)32-19(5)28-34-23(16-43-28)26(37)33-22/h10-14,16-20,22,24-25H,9,15H2,1-8H3,(H,32,38)(H,33,37)/t18-,19-,20-,22+,24-,25-/m0/s1

> <INCHI_KEY>
GPTJWGYTFCSLIR-CMDJPLBESA-N

> <FORMULA>
C31H43N5O6S

> <MOLECULAR_WEIGHT>
613.77

> <EXACT_MASS>
613.293405299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.78344716700884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,8S,11S,14S,15R)-5-benzyl-15-ethyl-2,6,9,11,14-pentamethyl-8-(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.209953804666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.403598790531369

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.522214894827698

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1070516576911245

> <JCHEM_POLAR_SURFACE_AREA>
138.01000000000002

> <JCHEM_REFRACTIVITY>
161.61560000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,8S,11S,14S,15R)-5-benzyl-15-ethyl-8-isopropyl-2,6,9,11,14-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
   -5.3187   -0.1750   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    0.9178   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    1.0618    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4799    2.1435    1.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    3.5192    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3813    4.0478   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    5.1975   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    5.2612   -1.7291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    3.8522   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    3.3953   -0.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    3.0963   -1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1466    2.6908   -2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    1.9659   -0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4534    1.5698    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2546    1.7919    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    1.2914    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    1.6618   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    1.1852   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.2813    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1082    0.3663    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5151   -3.0679    0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2447   -3.8752   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -3.9732    1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -2.7382   -0.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -3.7569   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -2.3969   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -2.3804   -1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.0483    1.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4497   -2.9563    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.6910    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -0.0535    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.6476    2.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -0.1947    1.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0985   -0.3637    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    0.0726   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -0.2099   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -1.1766   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    1.9002   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545    0.7527   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    1.2733   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.8853    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    5.8930   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    3.8241   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    1.6368   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.9473   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    3.3867   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.4121   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -0.0009    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    2.0219    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.7231    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    2.4039   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.5387   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685   -0.0733    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   -0.8487    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    0.0336    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    2.0890   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.5362   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.9302   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -1.5606    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -2.4585    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -4.0859   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -3.3577   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -4.8831   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -3.4464    2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -4.8691    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -4.3026    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -4.7757   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -3.6792   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -3.6168   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -2.2660    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -3.9091    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -3.2752    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.4366    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -1.1053    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    0.2832    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -0.1379    3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -1.4127    2.1015 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 11  7  1  0
 24 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  4 50  1  0
  8 51  1  0
 12 52  1  1
 13 53  1  0
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 14 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
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 26 67  1  0
 29 68  1  1
 30 69  1  1
 31 70  1  0
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 31 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 42 83  1  6
 43 84  1  0
 43 85  1  0
 43 86  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      -5.319  -0.175  -1.665  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.451   0.918  -0.658  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.205   1.062   0.229  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.480   2.143   1.140  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.432   3.519   0.754  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.323   4.261   1.231  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.381   4.048  -0.166  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.520   5.197  -0.904  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.014   5.261  -1.729  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.322   3.852  -1.095  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.255   3.395  -0.291  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.016   3.096  -1.240  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.147   2.691  -2.690  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.033   1.966  -0.337  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.846   1.488   0.594  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.453   1.570   1.835  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.191   0.880   0.458  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.255   1.792   0.976  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.633   1.291   0.921  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.531   1.662  -0.045  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.823   1.185  -0.139  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.249   0.281   0.790  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.387  -0.129   1.789  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.108   0.366   1.851  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.406   0.238  -0.801  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.005   1.030  -1.872  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.055  -1.110  -1.085  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.263  -1.485  -2.293  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.492  -2.103  -0.173  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.515  -3.068   0.370  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.245  -3.875  -0.639  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.822  -3.973   1.372  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.330  -2.738  -0.750  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.419  -3.757  -1.796  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.984  -2.397  -0.326  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.938  -2.380  -1.180  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.340  -2.048   1.076  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.450  -2.956   1.560  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.596  -0.691   1.207  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.688  -0.054   1.741  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.689   0.648   2.785  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.986  -0.195   1.038  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.098  -0.364   2.052  0.00  0.00           C+0
HETATM   44  H   UNK     0      -6.063   0.073  -2.483  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.353  -0.210  -2.172  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.657  -1.177  -1.295  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.606   1.900  -1.157  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.354   0.753  -0.041  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.333   1.273  -0.424  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.728   1.885   2.132  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.376   5.893  -0.949  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.775   3.824  -1.013  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.146   1.637  -2.876  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.170   2.947  -3.019  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.513   3.387  -3.288  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.961   1.412  -0.436  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.220  -0.001   1.200  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.052   2.022   2.055  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.235   2.723   0.366  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.236   2.404  -0.804  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.449   1.539  -0.941  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.268  -0.073   0.686  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.797  -0.849   2.488  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.449   0.034   2.638  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.054   2.089  -1.652  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.975   0.536  -2.116  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.423   0.930  -2.817  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.123  -1.561   0.750  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.249  -2.458   0.969  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.282  -4.086  -0.234  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.454  -3.358  -1.598  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.797  -4.883  -0.753  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.654  -3.446   2.338  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.439  -4.869   1.553  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.814  -4.303   1.019  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.484  -4.776  -1.363  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.502  -3.679  -2.447  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.260  -3.617  -2.469  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.476  -2.266   1.772  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.995  -3.909   1.954  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.096  -3.275   0.716  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.008  -2.437   2.344  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.020  -1.105   0.402  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.959   0.283   1.894  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.695  -0.138   3.076  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.476  -1.413   2.102  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   42   49                                             
CONECT    4    3    5   50                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   51                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   14   52                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   15   56                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   19   64                                                  
CONECT   25   17   26   27                                                  
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33   68                                             
CONECT   30   29   31   32   69                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   73   74   75                                             
CONECT   33   29   34   35                                                  
CONECT   34   33   76   77   78                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   79                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43    3   83                                             
CONECT   43   42   84   85   86                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
   -5.3187   -0.1750   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    0.9178   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    1.0618    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4799    2.1435    1.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4321    3.5192    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    4.2614    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    4.0478   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    5.1975   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    5.2612   -1.7291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    3.8522   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    3.3953   -0.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    3.0963   -1.2405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1466    2.6908   -2.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    1.9659   -0.3374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    1.4883    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.5698    1.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.8795    0.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2546    1.7919    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    1.2914    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    1.6618   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0537    2.0890   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.5362   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542   -3.3577   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -4.8831   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4394   -4.8691    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4757   -1.4127    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₄₃N₅O₆S

Average Mass

613.7700 Da

Monoisotopic Mass

613.29341 Da

IUPAC Name

(2S,5S,8S,11S,14S,15R)-5-benzyl-15-ethyl-2,6,9,11,14-pentamethyl-8-(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

Traditional Name

(2S,5S,8S,11S,14S,15R)-5-benzyl-15-ethyl-8-isopropyl-2,6,9,11,14-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

CAS Registry Number

Not Available

SMILES

CC[C@H]1NC(=O)C2=CSC(=N2)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C

InChI Identifier

InChI=1S/C31H43N5O6S/c1-9-22-18(4)31(41)42-20(6)29(39)36(8)25(17(2)3)30(40)35(7)24(15-21-13-11-10-12-14-21)27(38)32-19(5)28-34-23(16-43-28)26(37)33-22/h10-14,16-20,22,24-25H,9,15H2,1-8H3,(H,32,38)(H,33,37)/t18-,19-,20-,22+,24-,25-/m0/s1

InChI Key

GPTJWGYTFCSLIR-CMDJPLBESA-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	12828459

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	3.25	ALOGPS
logP	3.21	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.01 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	161.62 m³·mol⁻¹	ChemAxon
Polarizability	64.78 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	No	ChemAxon

External Links

NPAtlas ID

NPA000184

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034525

Chemspider ID

9040310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10865023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tan LT, Sitachitta N, Gerwick WH: The guineamides, novel cyclic depsipeptides from a Papua New Guinea collection of the marine cyanobacterium Lyngbya majuscula. J Nat Prod. 2003 Jun;66(6):764-71. doi: 10.1021/np020492o. [PubMed:12828459 ]

Showing NP-Card for Guineamide A (NP0004646)

MOL for NP0004646 (Guineamide A)

3D MOL for NP0004646 (Guineamide A)

3D SDF for NP0004646 (Guineamide A)

3D-SDF for NP0004646 (Guineamide A)

PDB for NP0004646 (Guineamide A)

3D PDB for NP0004646 (Guineamide A)

SMILES for NP0004646 (Guineamide A)

INCHI for NP0004646 (Guineamide A)

Structure for NP0004646 (Guineamide A)

3D Structure for NP0004646 (Guineamide A)