Np mrd loader

Showing NP-Card for Apratoxin B (NP0004123)

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Record Information
Version2.0
Created at2020-12-09 01:37:18 UTC
Updated at2021-07-15 16:48:18 UTC
NP-MRD IDNP0004123
Secondary Accession NumbersNone
Natural Product Identification
Common NameApratoxin B
Provided ByNPAtlasNPAtlas Logo
Description Apratoxin B is found in Lyngbya, Lyngbya majuscula, Lyngbya sp. and Lyngbya bouillonii. Based on a literature review very few articles have been published on (2S,3S,5S,7S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3,18,24-trihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0¹⁰,¹⁴]Triaconta-1(30),17,23,25-tetraene-9,15,21-trione.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004123 (Apratoxin B)


  Mrv1652307012117503D          

125128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004123 (Apratoxin B)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    1.1994    6.9787   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    5.6791   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    5.5893    0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    6.7278    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    4.2235    0.8320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6351    3.2313   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.5493   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4876   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.8752   -0.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4986    2.8462    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004123 (Apratoxin B)


  Mrv1652307012117503D          

125128  0  0  0  0            999 V2000
    1.1994    6.9787   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    5.6791   -0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4108    5.5893    0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    6.7278    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    4.2235    0.8320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6351    3.2313   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.5493   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4876   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.8752   -0.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4986    2.8462    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    1.2762   -0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    2.2292   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.0495   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.3889   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -1.1408   -0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9168   -0.8021    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3094   -0.5714    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1444   -2.4103   -0.8215 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1379   -5.2005   -0.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3227   -6.7219   -0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3637   -7.1808   -1.0976 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0515   -4.9043   -1.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4130   -5.3847   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4342   -1.5979    0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4554   -0.4649    0.6116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8441   -0.9877    0.9796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3024   -2.0977    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626   -1.4247    2.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734    0.1286    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    0.4815    1.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    1.6880    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.8748    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    2.7446    0.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3950    2.5197   -0.7577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5122    3.9607   -1.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5180    4.7980    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4352    4.0446    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    4.4503    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    5.1766    2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    7.1543   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.8183   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    7.8289   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    4.8806   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    5.6485    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    5.7037   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    7.0560    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    6.5594    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    7.6455    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    4.0225    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    2.9604   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    1.1377    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    3.4191    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    2.3663    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    3.6183    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    1.9307   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    2.1714   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    3.2500   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.2038    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.0896    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -1.5862    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -2.5443    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636   -2.2274    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219   -1.6841    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802   -0.5009   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -1.5750   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820    1.8034   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    1.4512   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -2.4026   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -5.9147    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -5.3199    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -4.2944    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -4.7585    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -4.7042   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -7.1731    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -6.9631   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -5.3045   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -5.5352   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -4.7429   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -6.3881   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.0965   -2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -3.4682   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -2.6059   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -3.5154    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -1.2070   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.5837   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]3([H])N=C(SC3([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
ZSYPDXOLYNZQGO-CSWQYCJFSA-N

> <FORMULA>
C44H67N5O8S

> <MOLECULAR_WEIGHT>
826.11

> <EXACT_MASS>
825.471035311

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.6578493389049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.263863879666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.969091239042239

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.30902107402515

> <JCHEM_PKA_STRONGEST_BASIC>
3.962178979845761

> <JCHEM_POLAR_SURFACE_AREA>
166.94

> <JCHEM_REFRACTIVITY>
225.77480000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004123 (Apratoxin B)

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    1.1994    6.9787   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    5.6791   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    5.5893    0.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7793    6.7278    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    4.2235    0.8320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6351    3.2313   -0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.5493   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.4876   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    1.8752   -0.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4986    2.8462    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    1.2762   -0.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    2.2292   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648   -0.0495   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.3889   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -1.1408   -0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9168   -0.8021    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -0.5714    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -1.5744    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -1.4128    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -0.2047   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003   -0.0138   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763   -1.0106   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.8156   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.6457   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -2.4103   -0.8215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -3.6188   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -4.0797   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -4.4626    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -4.9897    1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004123 (Apratoxin B)

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       1.199   6.979  -0.982  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.985   5.679  -0.233  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.411   5.589   0.238  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.779   6.728   1.170  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.806   4.223   0.832  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.635   3.231  -0.163  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.455   2.549  -0.666  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.483   2.488  -1.970  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.591   1.875  -0.005  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.499   2.846   0.756  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.453   1.276  -1.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.965   2.229  -2.012  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.865  -0.050  -1.162  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.239  -0.389  -2.371  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.943  -1.141  -0.163  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.917  -0.802   0.895  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.309  -0.571   0.452  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -1.574   0.494  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.563  -1.413   0.082  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.995  -0.205  -0.404  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.300  -0.014  -0.824  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.276  -1.011  -0.791  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.094   0.816  -0.463  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.772   0.646  -0.045  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.144  -2.410  -0.822  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.643  -3.619  -0.337  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.723  -4.080  -0.935  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.165  -4.463   0.733  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.123  -4.990   1.791  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.885  -4.790   0.802  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.138  -5.200  -0.404  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.323  -6.722  -0.511  0.00  0.00           C+0
HETATM   33  S   UNK     0      -0.364  -7.181  -1.098  0.00  0.00           S+0
HETATM   34  C   UNK     0      -0.975  -5.506  -1.092  0.00  0.00           C+0
HETATM   35  N   UNK     0      -0.238  -4.933  -0.241  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.051  -4.904  -1.868  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.413  -5.385  -1.387  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.046  -3.402  -1.867  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.245  -2.861  -2.315  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.710  -2.804  -0.544  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.426  -1.477  -0.427  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.438  -0.356  -0.205  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.434  -1.598   0.708  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.455  -0.465   0.612  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.844  -0.988   0.980  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.302  -2.098   0.074  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.863  -1.425   2.428  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.873   0.129   0.839  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.088   0.482   1.552  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.474   1.688   1.436  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.377   1.875   2.008  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.072   2.745   0.668  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.395   2.520  -0.758  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.512   3.961  -1.288  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.518   4.798   0.001  0.00  0.00           C+0
HETATM   56  N   UNK     0      -3.435   4.045   0.698  0.00  0.00           N+0
HETATM   57  C   UNK     0      -2.219   4.450   1.242  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.311   5.177   2.323  0.00  0.00           O+0
HETATM   59  H   UNK     0       0.371   7.154  -1.688  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.109   6.818  -1.627  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.442   7.829  -0.339  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.191   4.881  -0.957  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.725   5.649   0.594  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.090   5.704  -0.658  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.831   7.056   1.055  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.461   6.559   2.218  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.187   7.646   0.869  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.270   4.022   1.783  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.582   2.960  -0.630  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.262   1.138   0.757  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.871   3.419   1.454  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.352   2.366   1.235  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.947   3.618   0.077  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.522   1.931  -3.011  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.053   2.171  -2.121  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.666   3.250  -1.855  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.905  -1.204   0.280  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.557   0.090   1.437  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.999  -1.586   1.692  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.996  -2.544   0.877  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.264  -2.227   0.133  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.222  -1.684   0.089  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.280  -0.501  -0.697  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.330  -1.575  -1.756  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.382   1.803  -0.844  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.063   1.451  -0.090  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.873  -2.403  -1.859  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.620  -5.915   1.374  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.550  -5.320   2.672  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.904  -4.294   2.061  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.388  -4.758   1.763  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.489  -4.704  -1.331  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.558  -7.173   0.452  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.007  -6.963  -1.340  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.960  -5.305  -2.922  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.115  -5.535  -2.233  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.815  -4.743  -0.588  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.233  -6.388  -0.945  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.255  -3.096  -2.597  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.756  -3.468  -2.903  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.618  -2.606  -0.414  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.059  -3.515   0.247  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.975  -1.207  -1.375  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.791   0.584  -0.647  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.135  -0.273   0.847  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.514  -0.659  -0.783  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.896  -2.587   0.635  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.852  -1.554   1.651  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.460  -0.030  -0.392  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.019  -1.896  -0.959  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.432  -2.107   0.101  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.019  -3.108   0.443  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.853  -1.697   2.794  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.595  -2.236   2.534  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.170  -0.545   3.049  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.563   1.033   1.404  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.850  -0.173   1.265  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.036   0.430  -0.202  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.114   2.922   1.161  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.622   1.999  -1.346  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.399   2.058  -0.913  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.649   4.242  -1.894  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.478   4.137  -1.779  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.467   4.626   0.557  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.370   5.838  -0.129  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    5   64                                             
CONECT    4    3   65   66   67                                             
CONECT    5    3    6   57   68                                             
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   70                                             
CONECT   10    9   71   72   73                                             
CONECT   11    9   12   13                                                  
CONECT   12   11   74   75   76                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25   77                                             
CONECT   16   15   17   78   79                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19   80                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   82   83   84                                             
CONECT   23   20   24   85                                                  
CONECT   24   23   17   86                                                  
CONECT   25   15   26   87                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   88   89   90                                             
CONECT   30   28   31   91                                                  
CONECT   31   30   32   35   92                                             
CONECT   32   31   33   93   94                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   38   95                                             
CONECT   37   36   96   97   98                                             
CONECT   38   36   39   40   99                                             
CONECT   39   38  100                                                       
CONECT   40   38   41  101  102                                             
CONECT   41   40   42   43  103                                             
CONECT   42   41  104  105  106                                             
CONECT   43   41   44  107  108                                             
CONECT   44   43   45   49  109                                             
CONECT   45   44   46   47   48                                             
CONECT   46   45  110  111  112                                             
CONECT   47   45  113  114  115                                             
CONECT   48   45  116  117  118                                             
CONECT   49   44   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56  119                                             
CONECT   53   52   54  120  121                                             
CONECT   54   53   55  122  123                                             
CONECT   55   54   56  124  125                                             
CONECT   56   55   57   52                                                  
CONECT   57   56   58    5                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  256    0
END
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3D PDB for NP0004123 (Apratoxin B)

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SMILES for NP0004123 (Apratoxin B)
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]3([H])N=C(SC3([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0004123 (Apratoxin B)
InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H67N5O8S
Average Mass826.1100 Da
Monoisotopic Mass825.47104 Da
IUPAC Name(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Traditional Name(2S,3S,5S,7S,10S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),25-diene-9,15,18,21,24-pentone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)\C(C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)C2CCCN2C1=O)C(C)(C)C
InChI Identifier
InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34?,35-,36-,37-/m0/s1
InChI KeyZSYPDXOLYNZQGO-CSWQYCJFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
LyngbyaNPAtlas
Lyngbya majuscula-
Lyngbya sp.-
Moorea bouillonii-
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.72ALOGPS
logP5.26ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)12.31ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area166.94 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity225.77 m³·mol⁻¹ChemAxon
Polarizability92.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA009858  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439720  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139585825  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References