NP-MRD: Showing NP-Card for psammaplysin Y (NP0043665)

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Record Information

Version

2.0

Created at

2021-06-21 01:00:26 UTC

Updated at

2021-06-30 00:19:28 UTC

NP-MRD ID

NP0043665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psammaplysin Y

Provided By

JEOL Database JEOL Logo

Description

(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]Undeca-2,7,9-triene-3-carboxamide belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. psammaplysin Y is found in Suberea sp. psammaplysin Y was first documented in 2013 (Lee, Y. -J., et al.). Based on a literature review very few articles have been published on (4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]Undeca-2,7,9-triene-3-carboxamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

 69 72  0  0  0  0            999 V2000
    3.5715    5.1355   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    4.5381   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7343    2.1700   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    2.1255   -2.2992 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.8111    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4947    0.7548    1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.5715    5.1355   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    4.5381   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306212103003D          

 69 72  0  0  0  0            999 V2000
    3.5715    5.1355   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    4.5381   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.3259    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    2.1700   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    2.1255   -2.2992 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.8111    0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4947    0.7548    1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9439    1.2852    2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    2.5040    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    3.4165    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    4.9756    2.4138 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.6728    1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.7927    2.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.3329    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    0.6725    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    1.7165    1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.2539    3.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.0675    3.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9733   -0.9769    3.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3519   -0.6349    1.7072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4822   -1.4531    1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -1.5645   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443   -0.6371   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.7939    0.0912 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -0.7432   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -1.7979   -2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -1.8504   -4.3168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6637   -0.9655   -4.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3326   -1.4178   -4.5533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.0410   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.6369   -2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -2.8431   -3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.4661   -4.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -3.2016   -2.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1588   -2.1603   -1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0276   -1.2237   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.2722   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -2.7682   -2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -2.6489   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -3.9715    0.2619 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    1.3151    0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8199    1.2072   -0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.3726    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    4.4872   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    6.0699   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.0591   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    0.4967    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    2.6768    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.0756    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -0.3004    4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.9824    3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.0262    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -0.9021    3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.8186    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.4210    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758    0.0056   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -1.5342   -4.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.8898   -4.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.0149   -6.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.0848   -4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.2239   -5.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.1740   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -4.2088   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.1619   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.6019   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.6430   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -3.5934   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.3418    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.1687   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 31  1  0  0  0  0
  8  9  1  0  0  0  0
 32 33  2  0  0  0  0
 38 26  2  0  0  0  0
 36 37  2  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
 26 25  1  0  0  0  0
 39 40  1  0  0  0  0
 25 23  2  0  0  0  0
 22 21  1  0  0  0  0
  3 10  1  0  0  0  0
 21 20  1  0  0  0  0
 26 27  1  0  0  0  0
 20 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  0  0  0  0
 18 17  1  0  0  0  0
  7  8  1  1  0  0  0
 17 15  1  0  0  0  0
 28 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  2  0  0  0  0
 29 30  1  0  0  0  0
 23 22  1  0  0  0  0
 30 31  2  3  0  0  0
 13 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 41  1  0  0  0  0
 41 14  1  0  0  0  0
 31 36  1  0  0  0  0
 10 11  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
 22 39  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
 41 42  1  0  0  0  0
 39 38  1  0  0  0  0
  2  1  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  9 48  1  0  0  0  0
 38 67  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 17 49  1  0  0  0  0
 41 68  1  1  0  0  0
 42 69  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])([H])C([H])([H])N([H])C([H])=C1C(=O)C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H27Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h9-10,12-13,25,32,37H,2-8,11H2,1H3,(H,33,38)/t25-,27-/m0/s1

> <INCHI_KEY>
AGYRMILSFUUODG-BDYUSTAISA-N

> <FORMULA>
C27H27Br4N3O8

> <MOLECULAR_WEIGHT>
841.142

> <EXACT_MASS>
836.853167

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
65.57321267861369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.092037433999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.621301246990203

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.738307351536966

> <JCHEM_PKA_STRONGEST_BASIC>
-1.534420255834779

> <JCHEM_POLAR_SURFACE_AREA>
144.77999999999997

> <JCHEM_REFRACTIVITY>
168.84130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.5715    5.1355   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    4.5381   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.3259    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    2.1700   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    2.1255   -2.2992 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    0.8111    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.7548    1.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9439    1.2852    2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    2.5040    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    3.4165    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    4.9756    2.4138 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.6728    1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.7927    2.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.3329    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    0.6725    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    1.7165    1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.2539    3.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.0675    3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.9769    3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -0.6349    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -1.4531    1.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -1.5645   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443   -0.6371   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.7939    0.0912 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -0.7432   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -1.7979   -2.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -1.8504   -4.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.9655   -4.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.4178   -4.5533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.0410   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.6369   -2.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -2.8431   -3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.4661   -4.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -3.2016   -2.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1603   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -1.2237   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.2722   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -2.7682   -2.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -2.6489   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -3.9715    0.2619 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    1.3151    0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8199    1.2072   -0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.3726    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    4.4872   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    6.0699   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.0591   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    0.4967    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    2.6768    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.0756    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -0.3004    4.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.9824    3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.0262    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -0.9021    3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.8186    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.4210    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758    0.0056   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7404   -1.5342   -4.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.8898   -4.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.0149   -6.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.0848   -4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.2239   -5.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.1740   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -4.2088   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -3.1619   -2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.6019   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.6430   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -3.5934   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.571   5.136  -0.532  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.863   4.538  -0.399  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.784   3.326   0.278  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.734   2.170  -0.414  0.00  0.00           C+0
HETATM    5 Br   UNK     0       4.790   2.126  -2.299  0.00  0.00          Br+0
HETATM    6  C   UNK     0       4.578   0.811   0.211  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.495   0.755   1.298  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.944   1.285   2.553  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.537   2.504   2.651  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.913   3.417   1.734  0.00  0.00           C+0
HETATM   11 Br   UNK     0       5.768   4.976   2.414  0.00  0.00          Br+0
HETATM   12  O   UNK     0       3.220  -0.673   1.498  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.908  -0.793   2.026  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.329   0.333   1.744  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.062   0.673   2.207  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.578   1.716   1.841  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.611  -0.254   3.062  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.891  -0.068   3.707  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.973  -0.977   3.145  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.352  -0.635   1.707  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.482  -1.453   1.356  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.597  -1.565  -0.007  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.344  -0.637  -0.743  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -6.272   0.794   0.091  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -5.428  -0.743  -2.136  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.794  -1.798  -2.805  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.763  -1.850  -4.317  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.664  -0.966  -4.932  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.333  -1.418  -4.553  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.649  -1.041  -3.421  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.593  -1.637  -2.863  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.109  -2.843  -3.339  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.171  -3.466  -4.352  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.215  -3.202  -2.379  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.159  -2.160  -1.248  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.028  -1.224  -1.592  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.330  -0.272  -0.911  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.113  -2.768  -2.055  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.008  -2.649  -0.668  0.00  0.00           C+0
HETATM   40 Br   UNK     0      -3.012  -3.971   0.262  0.00  0.00          Br+0
HETATM   41  C   UNK     0       2.107   1.315   0.933  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.820   1.207  -0.454  0.00  0.00           O+0
HETATM   43  H   UNK     0       3.142   5.373   0.447  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.890   4.487  -1.092  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.690   6.070  -1.088  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.337   0.059  -0.552  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.545   0.497   0.625  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.720   2.677   3.710  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.050  -1.076   3.275  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.737  -0.300   4.766  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.196   0.982   3.640  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.657  -2.026   3.197  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.868  -0.902   3.776  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.500  -0.819   1.041  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.634   0.421   1.635  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.976   0.006  -2.704  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.740  -1.534  -4.702  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.630  -2.890  -4.644  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.744  -1.015  -6.024  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.804   0.085  -4.650  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.951  -2.224  -5.057  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.089  -0.174  -2.927  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.048  -4.209  -1.986  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.178  -3.162  -2.896  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.097  -1.602  -1.191  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.956  -2.643  -0.288  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.622  -3.593  -2.568  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.947   2.342   1.271  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.843   1.169  -0.555  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   46   47                                             
CONECT    7    6    8   12   41                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   48                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13    7                                                       
CONECT   13   14   12                                                       
CONECT   14   15   13   41                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   18   15   49                                                  
CONECT   18   19   17   50   51                                             
CONECT   19   20   18   52   53                                             
CONECT   20   21   19   54   55                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   39                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   26   23   56                                                  
CONECT   26   38   25   27                                                  
CONECT   27   26   28   57   58                                             
CONECT   28   27   29   59   60                                             
CONECT   29   28   30   61                                                  
CONECT   30   29   31   62                                                  
CONECT   31   32   30   36                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35   32   63   64                                             
CONECT   35   36   34   65   66                                             
CONECT   36   35   37   31                                                  
CONECT   37   36                                                            
CONECT   38   26   39   67                                                  
CONECT   39   40   22   38                                                  
CONECT   40   39                                                            
CONECT   41    7   14   42   68                                             
CONECT   42   41   69                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    9                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   38                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
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 35 66  1  0
 34 63  1  0
 34 64  1  0
 20 54  1  0
 20 55  1  0
 19 52  1  0
 19 53  1  0
 18 50  1  0
 18 51  1  0
 17 49  1  0
 41 68  1  1
 42 69  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₇Br₄N₃O₈

Average Mass

841.1420 Da

Monoisotopic Mass

836.85317 Da

IUPAC Name

(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

Traditional Name

(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(2-{[(2,5-dioxocyclopentylidene)methyl]amino}ethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])([H])C([H])([H])N([H])C([H])=C1C(=O)C([H])([H])C([H])([H])C1=O

InChI Identifier

InChI=1S/C27H27Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h9-10,12-13,25,32,37H,2-8,11H2,1H3,(H,33,38)/t25-,27-/m0/s1

InChI Key

AGYRMILSFUUODG-BDYUSTAISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suberea sp.	JEOL database	Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aralkylamine
Aryl bromide
Aryl halide
Vinylogous amide
Isoxazoline
Oxime ether
Secondary alcohol
Cyclic ketone
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Ketone
Allylamine
Oxacycle
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Ether
Azacycle
Bromoalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Secondary amine
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.3	ALOGPS
logP	4.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.84 m³·mol⁻¹	ChemAxon
Polarizability	65.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29784949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102227802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, Y. -J., et al. (2013). Lee, Y. -J., et al, J. Nat. Prod. 76, 1731 (2013). J. Nat. Prod..

Showing NP-Card for psammaplysin Y (NP0043665)

MOL for NP0043665 (psammaplysin Y)

3D MOL for NP0043665 (psammaplysin Y)

3D SDF for NP0043665 (psammaplysin Y)

3D-SDF for NP0043665 (psammaplysin Y)

PDB for NP0043665 (psammaplysin Y)

3D PDB for NP0043665 (psammaplysin Y)

SMILES for NP0043665 (psammaplysin Y)

INCHI for NP0043665 (psammaplysin Y)

Structure for NP0043665 (psammaplysin Y)

3D Structure for NP0043665 (psammaplysin Y)