NP-MRD: Showing NP-Card for Prenylagaramide A (NP0001640)

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Record Information

Version

2.0

Created at

2020-09-23 01:59:46 UTC

Updated at

2021-08-10 02:55:56 UTC

NP-MRD ID

NP0001640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prenylagaramide A

Provided By

NPAtlas

Description

3-[(3S,9S,15S,18S,21S,24S,29aS)-18,21-dibenzyl-1,4,7,10,13,16,19,22-octahydroxy-24-[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-25-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Prenylagaramide A is found in Oscillatoria and Oscillatoria agardhii. Based on a literature review very few articles have been published on 3-[(3S,9S,15S,18S,21S,24S,29aS)-18,21-dibenzyl-1,4,7,10,13,16,19,22-octahydroxy-24-[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-25-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

146150  0  0  0  0            999 V2000
   12.8291   -0.1504   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330   -1.0124   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547   -1.7971    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118   -1.0606   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837   -1.9017   -0.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9184   -1.2671    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135   -0.5538    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -0.2995   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.4474   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    0.9717   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.7794   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9758    0.9746   -0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0845    0.0377   -1.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -1.3557   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -1.9167   -2.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -2.2682   -0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6414   -2.9715    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1878   -3.9772   -0.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1097   -4.1961   -1.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9721   -3.3950   -1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -3.6173   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -4.0591   -2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -3.4061   -0.2758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0157   -3.7771    1.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3581   -5.2250    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4280   -5.6308    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2267   -4.5984   -2.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -3.2313   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4916   -2.3697   -1.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -0.9936   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -0.4503   -2.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.0142   -0.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2176   -0.4475    0.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8894    5.2420    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    6.4840    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1274    5.7611    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    5.3785    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    6.5629    1.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2728    7.2823    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1332    8.4206    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    6.4918   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    5.9152    1.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    4.6192    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    4.5036    2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    3.3526    1.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6867    3.1281   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.9168   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.6064   -1.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.7204    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -0.0175    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5629    0.8996   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5514   -0.4055   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9294   -0.3325   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2540   -1.6044    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5145   -2.8780   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2442   -0.4950   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   -2.7279   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490   -2.4757    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9287    0.6104   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9845    0.4341   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3650   -3.9686   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -5.2883   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

146150  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012117043D          

146150  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C54H68N10O14/c1-31(2)22-24-78-36-18-16-35(17-19-36)27-38-48(71)56-30-45(68)63-47(32(3)65)53(76)57-29-44(67)58-37(20-21-46(69)70)49(72)59-39(25-33-11-6-4-7-12-33)50(73)60-40(26-34-13-8-5-9-14-34)51(74)62-41(28-43(55)66)54(77)64-23-10-15-42(64)52(75)61-38/h4-9,11-14,16-19,22,32,37-42,47,65H,10,15,20-21,23-30H2,1-3H3,(H2,55,66)(H,56,71)(H,57,76)(H,58,67)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,68)(H,69,70)/t32-,37+,38+,39+,40+,41+,42+,47+/m1/s1

> <INCHI_KEY>
LXDPLRBOMKUKGF-DEOTVAGQSA-N

> <FORMULA>
C54H68N10O14

> <MOLECULAR_WEIGHT>
1081.194

> <EXACT_MASS>
1080.49164691

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
112.73259945645432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,9S,15S,18S,21S,24S,29aS)-18,21-dibenzyl-24-(carbamoylmethyl)-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4,7,10,13,16,19,22,25-nonaoxo-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-1.9532201266666656

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.261075980153146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.903918202583038

> <JCHEM_POLAR_SURFACE_AREA>
362.95999999999987

> <JCHEM_REFRACTIVITY>
278.4268000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,9S,15S,18S,21S,24S,29aS)-18,21-dibenzyl-24-(carbamoylmethyl)-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4,7,10,13,16,19,22,25-nonaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

146150  0  0  0  0  0  0  0  0999 V2000
   12.8291   -0.1504   -1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330   -1.0124   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547   -1.7971    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118   -1.0606   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837   -1.9017   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8135   -0.5538    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -0.2995   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    0.4474   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    0.9717   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.7794   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.9746   -0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.7193   -0.6756   -2.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9207   -1.7636   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3067    1.2254   -1.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8296    4.5473   -0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    5.2420    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    6.4840    0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2096    5.3659    2.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    5.7611    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    5.3785    3.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    6.5629    1.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2728    7.2823    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1332    8.4206    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    6.4918   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    5.9152    1.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    4.6192    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    4.5036    2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    3.3526    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    3.1281   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.9168   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.6064   -1.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138    0.7204    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -0.0175    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5629    0.8996   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2540   -1.6044    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7553   -1.6177    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5145   -2.8780   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2442   -0.4950   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4675   -2.7279   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490   -2.4757    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -0.7077   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    0.6104   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    2.6561    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    2.2413   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.4548    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.4341   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -1.6540    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -2.2786    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -3.4709    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -3.7106   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3650   -3.9686   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -5.2883   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3690   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -3.1636    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -3.6891    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9948    1.3824   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1921    3.6645    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4293    9.0456    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8222    6.5096    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3624    3.9927   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    1.0924    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -0.2054    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.829  -0.150  -1.814  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.033  -1.012  -0.893  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.655  -1.797   0.187  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.712  -1.061  -1.069  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.884  -1.902  -0.181  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.918  -1.267   0.552  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.814  -0.554   0.226  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.369  -0.300  -1.044  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.224   0.447  -1.271  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.475   0.972  -0.251  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.255   1.779  -0.456  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.976   0.975  -0.471  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.084   0.038  -1.566  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.318  -1.356  -1.457  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.209  -1.917  -2.195  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.596  -2.268  -0.525  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.641  -2.971   0.321  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.188  -3.977  -0.669  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.110  -4.196  -1.688  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.972  -3.395  -1.187  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.579  -3.617  -1.300  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.207  -4.059  -2.452  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.465  -3.406  -0.276  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.016  -3.777   1.129  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.358  -5.225   1.142  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.482  -6.197   1.734  0.00  0.00           N+0
HETATM   27  O   UNK     0       1.428  -5.631   0.632  0.00  0.00           O+0
HETATM   28  N   UNK     0      -1.559  -4.334  -0.563  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.840  -4.069  -0.982  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.227  -4.598  -2.085  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.891  -3.231  -0.332  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.989  -4.200   0.082  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.576  -5.245   1.011  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.610  -5.022   2.377  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.244  -6.028   3.231  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.842  -7.254   2.744  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.806  -7.480   1.384  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.172  -6.475   0.540  0.00  0.00           C+0
HETATM   39  N   UNK     0      -4.492  -2.370  -1.358  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.517  -0.994  -1.427  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.114  -0.450  -2.517  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.959  -0.014  -0.383  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.218  -0.448   0.330  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.403  -0.588  -0.532  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.245   0.518  -0.708  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.374   0.486  -1.489  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.719  -0.676  -2.143  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.921  -1.764  -1.989  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.787  -1.721  -1.201  0.00  0.00           C+0
HETATM   50  N   UNK     0      -5.307   1.225  -1.062  0.00  0.00           N+0
HETATM   51  C   UNK     0      -4.676   2.466  -0.981  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.258   3.004  -2.079  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.418   3.262   0.229  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.708   3.544   0.958  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.704   4.295   0.119  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.917   4.499   0.939  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.976   4.096   2.104  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.995   5.156   0.372  0.00  0.00           O+0
HETATM   59  N   UNK     0      -3.830   4.547  -0.104  0.00  0.00           N+0
HETATM   60  C   UNK     0      -2.889   5.242   0.674  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.015   6.484   0.829  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.730   4.577   1.338  0.00  0.00           C+0
HETATM   63  N   UNK     0      -1.210   5.366   2.430  0.00  0.00           N+0
HETATM   64  C   UNK     0       0.127   5.761   2.634  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.679   5.378   3.729  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.983   6.563   1.751  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.273   7.282   0.646  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.133   8.421   0.108  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.101   6.492  -0.419  0.00  0.00           O+0
HETATM   70  N   UNK     0       2.195   5.915   1.323  0.00  0.00           N+0
HETATM   71  C   UNK     0       2.640   4.619   1.636  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.791   4.504   2.191  0.00  0.00           O+0
HETATM   73  C   UNK     0       1.913   3.353   1.388  0.00  0.00           C+0
HETATM   74  N   UNK     0       1.687   3.128  -0.024  0.00  0.00           N+0
HETATM   75  C   UNK     0       1.849   1.917  -0.712  0.00  0.00           C+0
HETATM   76  O   UNK     0       0.980   1.606  -1.595  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.914   0.720   1.031  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.046  -0.018   1.280  0.00  0.00           C+0
HETATM   79  H   UNK     0      12.563   0.900  -1.581  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.551  -0.406  -2.848  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.929  -0.333  -1.648  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.254  -1.604   1.191  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.755  -1.618   0.180  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.515  -2.878  -0.035  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.244  -0.495  -1.853  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.467  -2.728  -0.844  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.549  -2.476   0.525  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.932  -0.708  -1.893  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.929   0.610  -2.297  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.216   2.656   0.220  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.309   2.241  -1.491  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.815   0.455   0.501  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.985   0.434  -2.539  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.894  -1.654   0.073  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.409  -2.279   0.679  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.128  -3.471   1.162  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.171  -3.711  -1.076  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.385  -4.904  -0.050  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.365  -3.969  -2.720  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.888  -5.288  -1.670  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.869  -2.369  -0.277  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.795  -3.164   1.519  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.915  -3.689   1.790  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.388  -5.896   2.132  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.218  -7.192   1.779  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.288  -5.357  -0.423  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.550  -2.693   0.545  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.862  -3.669   0.548  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.454  -4.670  -0.840  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.917  -4.079   2.808  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.245  -5.923   4.328  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.546  -8.064   3.392  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.484  -8.464   1.018  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.139  -6.676  -0.540  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.965  -2.920  -2.141  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.194   0.158   0.372  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.447   0.333   1.080  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.037  -1.361   0.948  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.976   1.440  -0.193  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.995   1.382  -1.588  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.618  -0.707  -2.766  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.204  -2.684  -2.513  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.218  -2.626  -1.131  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.146   1.141  -1.716  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.713   2.715   0.890  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.197   2.617   1.297  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.496   4.161   1.866  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.302   5.255  -0.214  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.020   3.668  -0.752  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.934   4.748   0.374  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.155   4.976  -1.014  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.192   3.664   1.833  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.000   4.183   0.641  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.964   5.652   3.140  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.375   7.424   2.421  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.620   7.800   1.089  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.486   9.014  -0.566  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.429   9.046   0.978  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.030   8.033  -0.411  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.247   7.091  -1.199  0.00  0.00           H+0
HETATM  141  H   UNK     0       2.822   6.510   0.699  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.469   2.496   1.821  0.00  0.00           H+0
HETATM  143  H   UNK     0       0.883   3.412   1.846  0.00  0.00           H+0
HETATM  144  H   UNK     0       1.362   3.993  -0.562  0.00  0.00           H+0
HETATM  145  H   UNK     0       5.386   1.092   1.905  0.00  0.00           H+0
HETATM  146  H   UNK     0       7.379  -0.205   2.302  0.00  0.00           H+0
CONECT    1    2   79   80   81                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   82   83   84                                             
CONECT    4    2    5   85                                                  
CONECT    5    4    6   86   87                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   78                                                  
CONECT    8    7    9   88                                                  
CONECT    9    8   10   89                                                  
CONECT   10    9   11   77                                                  
CONECT   11   10   12   90   91                                             
CONECT   12   11   13   75   92                                             
CONECT   13   12   14   93                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20   94                                             
CONECT   17   16   18   95   96                                             
CONECT   18   17   19   97   98                                             
CONECT   19   18   20   99  100                                             
CONECT   20   19   21   16                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28  101                                             
CONECT   24   23   25  102  103                                             
CONECT   25   24   26   27                                                  
CONECT   26   25  104  105                                                  
CONECT   27   25                                                            
CONECT   28   23   29  106                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39  107                                             
CONECT   32   31   33  108  109                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35  110                                                  
CONECT   35   34   36  111                                                  
CONECT   36   35   37  112                                                  
CONECT   37   36   38  113                                                  
CONECT   38   37   33  114                                                  
CONECT   39   31   40  115                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50  116                                             
CONECT   43   42   44  117  118                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46  119                                                  
CONECT   46   45   47  120                                                  
CONECT   47   46   48  121                                                  
CONECT   48   47   49  122                                                  
CONECT   49   48   44  123                                                  
CONECT   50   42   51  124                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59  125                                             
CONECT   54   53   55  126  127                                             
CONECT   55   54   56  128  129                                             
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56  130                                                       
CONECT   59   53   60  131                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  132  133                                             
CONECT   63   62   64  134                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   70  135                                             
CONECT   67   66   68   69  136                                             
CONECT   68   67  137  138  139                                             
CONECT   69   67  140                                                       
CONECT   70   66   71  141                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74  142  143                                             
CONECT   74   73   75  144                                                  
CONECT   75   74   76   12                                                  
CONECT   76   75                                                            
CONECT   77   10   78  145                                                  
CONECT   78   77    7  146                                                  
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    3                                                            
CONECT   83    3                                                            
CONECT   84    3                                                            
CONECT   85    4                                                            
CONECT   86    5                                                            
CONECT   87    5                                                            
CONECT   88    8                                                            
CONECT   89    9                                                            
CONECT   90   11                                                            
CONECT   91   11                                                            
CONECT   92   12                                                            
CONECT   93   13                                                            
CONECT   94   16                                                            
CONECT   95   17                                                            
CONECT   96   17                                                            
CONECT   97   18                                                            
CONECT   98   18                                                            
CONECT   99   19                                                            
CONECT  100   19                                                            
CONECT  101   23                                                            
CONECT  102   24                                                            
CONECT  103   24                                                            
CONECT  104   26                                                            
CONECT  105   26                                                            
CONECT  106   28                                                            
CONECT  107   31                                                            
CONECT  108   32                                                            
CONECT  109   32                                                            
CONECT  110   34                                                            
CONECT  111   35                                                            
CONECT  112   36                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   39                                                            
CONECT  116   42                                                            
CONECT  117   43                                                            
CONECT  118   43                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   68                                                            
CONECT  138   68                                                            
CONECT  139   68                                                            
CONECT  140   69                                                            
CONECT  141   70                                                            
CONECT  142   73                                                            
CONECT  143   73                                                            
CONECT  144   74                                                            
CONECT  145   77                                                            
CONECT  146   78                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  300    0
END

RDKit          3D

146150  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,9S,15S,18S,21S,24S,29AS)-18,21-dibenzyl-1,4,7,10,13,16,19,22-octahydroxy-24-[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-25-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoate	Generator

Chemical Formula

C₅₄H₆₈N₁₀O₁₄

Average Mass

1081.1940 Da

Monoisotopic Mass

1080.49165 Da

IUPAC Name

3-[(3S,9S,15S,18S,21S,24S,29aS)-18,21-dibenzyl-24-(carbamoylmethyl)-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4,7,10,13,16,19,22,25-nonaoxo-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoic acid

Traditional Name

3-[(3S,9S,15S,18S,21S,24S,29aS)-18,21-dibenzyl-24-(carbamoylmethyl)-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,4,7,10,13,16,19,22,25-nonaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H])[C@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C54H68N10O14/c1-31(2)22-24-78-36-18-16-35(17-19-36)27-38-48(71)56-30-45(68)63-47(32(3)65)53(76)57-29-44(67)58-37(20-21-46(69)70)49(72)59-39(25-33-11-6-4-7-12-33)50(73)60-40(26-34-13-8-5-9-14-34)51(74)62-41(28-43(55)66)54(77)64-23-10-15-42(64)52(75)61-38/h4-9,11-14,16-19,22,32,37-42,47,65H,10,15,20-21,23-30H2,1-3H3,(H2,55,66)(H,56,71)(H,57,76)(H,58,67)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,68)(H,69,70)/t32-,37+,38+,39+,40+,41+,42+,47+/m1/s1

InChI Key

LXDPLRBOMKUKGF-DEOTVAGQSA-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
Oscillatoria	NPAtlas	10346961
Planktothrix agardhii	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxylic acid
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Organonitrogen 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	1.15	ALOGPS
logP	-2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	362.96 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	278.43 m³·mol⁻¹	ChemAxon
Polarizability	112.73 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA008346

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8923994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10748669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Prenylagaramide A (NP0001640)

MOL for NP0001640 (Prenylagaramide A)

3D MOL for NP0001640 (Prenylagaramide A)

3D SDF for NP0001640 (Prenylagaramide A)

3D-SDF for NP0001640 (Prenylagaramide A)

PDB for NP0001640 (Prenylagaramide A)

3D PDB for NP0001640 (Prenylagaramide A)

SMILES for NP0001640 (Prenylagaramide A)

INCHI for NP0001640 (Prenylagaramide A)

Structure for NP0001640 (Prenylagaramide A)

3D Structure for NP0001640 (Prenylagaramide A)