NP-MRD: Showing NP-Card for Apratoxin G (NP0009252)

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Record Information

Version

2.0

Created at

2020-12-09 06:39:41 UTC

Updated at

2021-07-15 17:02:44 UTC

NP-MRD ID

NP0009252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Apratoxin G

Provided By

NPAtlas

Description

Apratoxin G is found in Lyngbya. Based on a literature review very few articles have been published on (2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-4,22-dihydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-12-(propan-2-yl)-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]Heptacosa-2,4,24(27)-triene-7,10,13,16-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

124126  0  0  0  0            999 V2000
    8.9449   -4.3291   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -3.9693   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9658   -2.8716   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -2.0004   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -0.9296   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.6628   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    0.5194   -0.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7121    0.3091    0.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6719   -0.6862    0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.6596    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -1.5780    1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7805    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -2.9728    3.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.6535    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -4.0586   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241   -5.5945   -0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3148   -5.7755   -1.2147 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -4.0909   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.5320   -0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.4681   -1.4508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9189   -4.1517   -2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -3.5853   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1382   -4.1886    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.2176   -0.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7036   -1.9911    1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5629   -3.0753    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.6311    1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4674   -0.4911    0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7810   -0.0139    0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7002    1.3095    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    0.1128   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -1.0303    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.0725   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    1.0207   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.7855   -2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    2.4568   -1.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9307    2.6145   -2.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    3.3544   -1.8625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    3.4476   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    4.1050   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    4.8069   -1.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    4.1358    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3838    5.4750    0.9777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1569    6.2132    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    5.5173    2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    3.0287    0.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    2.4855    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.3527    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.0584    0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    2.8552   -0.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6552    2.3699   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.7014    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    3.9847    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.5679    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.5740    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -1.5446   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -2.6236   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7521   -3.6244   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307   -5.3153   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -4.4627   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -2.1981   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   -0.2872    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    1.2730   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    0.8939   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -0.1427    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.6476   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.5005    3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858   -2.5145    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -4.0367    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -4.0322    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -3.8536   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -6.0724   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -5.9133    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3919   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -3.6582   -3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -4.2805   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -5.2097   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -4.2882   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -5.1600    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -1.5020   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.9596   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -1.8720    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -3.4763    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -2.6360    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -3.8857    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.3222    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.0925    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -1.5855   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351    1.3104    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    2.1840    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.4492    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5364   -0.7581   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    0.2293   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4715    1.0052   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343   -0.9681    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -2.0484    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140   -0.8827    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    2.7250   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    1.8270   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    3.6452   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927    2.5508   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    2.6091   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    4.4105   -3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    3.6186   -3.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.9465    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    6.1204    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    6.0891    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    6.1244   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    7.3233    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    4.9005    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    5.3258    2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    6.5870    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8494    2.9795    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    3.9603   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    2.9317   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7760    2.7126   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    4.8318    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    3.9746    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    4.1528    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.3637   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -3.2937   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
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    3.7121    0.3091    0.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

124126  0  0  0  0            999 V2000
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    1.6552    2.3699   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.7014    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    3.9847    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    1.5679    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.5740    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -1.5446   -1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -2.6236   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7521   -3.6244   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307   -5.3153   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -4.4627   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -2.1981   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   -0.2872    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    1.2730   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    0.8939   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -0.1427    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6091   -4.0322    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -3.8536   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -6.0724   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -5.9133    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3919   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009252

> <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@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@]2([H])N=C(SC2([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])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/b26-21-/t25-,27-,28-,29-,31-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
QYPABEUQMXOENV-NMOSBCMXSA-N

> <FORMULA>
C43H67N5O8S

> <MOLECULAR_WEIGHT>
814.1

> <EXACT_MASS>
813.471035311

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.2380117157835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-12-(propan-2-yl)-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.993981768333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.811560928050383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.949364552114808

> <JCHEM_PKA_STRONGEST_BASIC>
3.9621789816961512

> <JCHEM_POLAR_SURFACE_AREA>
158.15

> <JCHEM_REFRACTIVITY>
223.27810000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-22-hydroxy-12-isopropyl-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
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    6.9658   -2.8716   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -2.0004   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -0.9296   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.6628   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    0.5194   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.3091    0.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6719   -0.6862    0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.6596    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -1.5780    1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7805    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -2.9728    3.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -3.6535    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -4.0586   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241   -5.5945   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -5.7755   -1.2147 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -4.0909   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.5320   -0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -3.4681   -1.4508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9189   -4.1517   -2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -3.5853   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1382   -4.1886    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.2176   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -1.9911    1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5629   -3.0753    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.6311    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7810   -0.0139    0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7002    1.3095    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    0.1128   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -1.0303    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.0725   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    1.0207   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  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       8.945  -4.329  -1.682  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.698  -3.969  -2.194  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.966  -2.872  -1.775  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.384  -2.000  -0.802  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.604  -0.930  -0.435  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.354  -0.663  -1.019  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.598   0.519  -0.581  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.712   0.309   0.617  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.672  -0.686   0.441  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.293  -1.660   1.380  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.099  -1.578   1.925  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.092  -2.781   1.836  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.323  -2.973   3.323  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.630  -3.654   0.967  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.915  -4.059  -0.271  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.824  -5.595  -0.170  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.315  -5.776  -1.215  0.00  0.00           S+0
HETATM   18  C   UNK     0       0.745  -4.091  -0.967  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.623  -3.532  -0.281  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.505  -3.468  -1.451  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.919  -4.152  -2.733  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.628  -3.585  -0.441  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.138  -4.189   0.720  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.150  -2.218  -0.163  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.704  -1.991   1.200  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.563  -3.075   1.747  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.393  -0.631   1.208  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.467  -0.491   0.184  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.781  -0.014   0.778  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.700   1.310   1.467  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.844   0.113  -0.316  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.338  -1.030   1.758  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.127   0.073  -1.027  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.310   1.021  -1.483  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.217   0.786  -2.056  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.662   2.457  -1.334  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.931   2.615  -2.195  0.00  0.00           C+0
HETATM   38  N   UNK     0      -2.648   3.354  -1.863  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.641   3.448  -3.341  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.728   4.105  -1.090  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.922   4.807  -1.744  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.633   4.136   0.385  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.384   5.475   0.978  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.157   6.213   0.637  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.585   5.517   2.471  0.00  0.00           C+0
HETATM   46  N   UNK     0      -0.881   3.029   0.924  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.344   2.486   2.229  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.208   2.353   0.384  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.154   1.058   0.383  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.464   2.855  -0.214  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.655   2.370  -1.632  0.00  0.00           C+0
HETATM   52  N   UNK     0       2.620   2.701   0.635  0.00  0.00           N+0
HETATM   53  C   UNK     0       3.314   3.985   0.971  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.180   1.568   1.204  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.275   1.574   2.507  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.949  -1.545  -1.992  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.734  -2.624  -2.363  0.00  0.00           C+0
HETATM   58  H   UNK     0       9.752  -3.624  -1.927  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.231  -5.315  -2.136  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.952  -4.463  -0.573  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.350  -2.198  -0.344  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.985  -0.287   0.329  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.378   1.273  -0.248  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.066   0.894  -1.479  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.476  -0.143   1.370  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.136  -0.648  -0.465  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.520  -2.501   3.884  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.286  -2.515   3.620  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.343  -4.037   3.543  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.609  -4.032   1.238  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.420  -3.854  -1.202  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.646  -6.072  -0.699  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.633  -5.913   0.852  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.293  -2.392  -1.706  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.516  -3.658  -3.642  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.030  -4.281  -2.780  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.527  -5.210  -2.778  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.408  -4.288  -0.843  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.029  -5.160   0.627  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.309  -1.502  -0.308  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.911  -1.960  -0.939  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.842  -1.872   1.921  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.326  -3.476   1.084  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.111  -2.636   2.630  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.922  -3.886   2.166  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.676  -0.322   2.225  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.576   0.093   0.908  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.718  -1.585  -0.091  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.535   1.310   2.236  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.950   2.184   0.829  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.784   1.449   2.077  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.536  -0.758  -0.321  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.395   0.229  -1.319  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.471   1.005  -0.122  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.834  -0.968   2.751  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.240  -2.048   1.334  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.414  -0.883   1.944  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.932   2.725  -0.311  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.034   1.827  -2.941  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.951   3.645  -2.608  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.793   2.551  -1.510  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.147   2.609  -3.813  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.199   4.410  -3.537  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.626   3.619  -3.729  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.730   3.946   0.711  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.246   6.120   0.574  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.662   6.089   1.415  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.266   6.124  -0.352  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.385   7.323   0.749  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.440   4.901   2.772  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.639   5.326   2.988  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.866   6.587   2.717  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.123   1.399   2.305  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.430   2.589   2.348  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.849   2.979   3.079  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.266   3.960  -0.364  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.522   2.932  -2.034  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.711   1.295  -1.758  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.776   2.713  -2.217  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.602   4.832   0.917  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.722   3.975   1.977  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.029   4.153   0.148  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.986  -1.364  -2.461  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.372  -3.294  -3.138  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5   61                                                  
CONECT    5    4    6   62                                                  
CONECT    6    5    7   56                                                  
CONECT    7    6    8   63   64                                             
CONECT    8    7    9   54   65                                             
CONECT    9    8   10   66                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   67   68   69                                             
CONECT   14   12   15   70                                                  
CONECT   15   14   16   19   71                                             
CONECT   16   15   17   72   73                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   22   74                                             
CONECT   21   20   75   76   77                                             
CONECT   22   20   23   24   78                                             
CONECT   23   22   79                                                       
CONECT   24   22   25   80   81                                             
CONECT   25   24   26   27   82                                             
CONECT   26   25   83   84   85                                             
CONECT   27   25   28   86   87                                             
CONECT   28   27   29   33   88                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   89   90   91                                             
CONECT   31   29   92   93   94                                             
CONECT   32   29   95   96   97                                             
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   98                                             
CONECT   37   36   99  100  101                                             
CONECT   38   36   39   40                                                  
CONECT   39   38  102  103  104                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46  105                                             
CONECT   43   42   44   45  106                                             
CONECT   44   43  107  108  109                                             
CONECT   45   43  110  111  112                                             
CONECT   46   42   47   48                                                  
CONECT   47   46  113  114  115                                             
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52  116                                             
CONECT   51   50  117  118  119                                             
CONECT   52   50   53   54                                                  
CONECT   53   52  120  121  122                                             
CONECT   54   52   55    8                                                  
CONECT   55   54                                                            
CONECT   56    6   57  123                                                  
CONECT   57   56    3  124                                                  
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  252    0
END

RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
    8.9449   -4.3291   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -3.9693   -2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9658   -2.8716   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -2.0004   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041   -0.9296   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.6628   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    0.5194   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.3091    0.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0995   -1.5780    1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7805    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0336    1.8270   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8494    2.9795    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    3.9603   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    2.9317   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    1.2953   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6020    4.8318    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    3.9746    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    4.1528    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.3637   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -3.2937   -3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₆₇N₅O₈S

Average Mass

814.1000 Da

Monoisotopic Mass

813.47104 Da

IUPAC Name

(1S,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-12-(propan-2-yl)-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone

Traditional Name

(1S,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-22-hydroxy-12-isopropyl-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2NC(=O)\C(C)=C/C3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C2=O)C(C)(C)C)C=C1

InChI Identifier

InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/b26-21-/t25-,27-,28-,29-,31?,33-,34-,35-,36-/m0/s1

InChI Key

QYPABEUQMXOENV-NMOSBCMXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya	NPAtlas	20512792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.77	ALOGPS
logP	4.99	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	223.28 m³·mol⁻¹	ChemAxon
Polarizability	89.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007715

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139292034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Apratoxin G (NP0009252)

MOL for NP0009252 (Apratoxin G)

3D MOL for NP0009252 (Apratoxin G)

3D SDF for NP0009252 (Apratoxin G)

3D-SDF for NP0009252 (Apratoxin G)

PDB for NP0009252 (Apratoxin G)

3D PDB for NP0009252 (Apratoxin G)

SMILES for NP0009252 (Apratoxin G)

INCHI for NP0009252 (Apratoxin G)

Structure for NP0009252 (Apratoxin G)

3D Structure for NP0009252 (Apratoxin G)