NP-MRD: Showing NP-Card for Ulongamide B (NP0004250)

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Record Information

Version

2.0

Created at

2020-12-09 01:44:37 UTC

Updated at

2021-07-15 16:48:40 UTC

NP-MRD ID

NP0004250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ulongamide B

Provided By

NPAtlas

Description

Ulongamide B is found in Lyngbya and Lyngbya sp. NIH309. Based on a literature review very few articles have been published on (2S,5S,11S,14R,15R)-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]Henicosa-1(21),3,16,18-tetraene-7,10,13-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

 90 92  0  0  0  0            999 V2000
   -7.8773    0.0857    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    0.4783    0.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4887   -0.0474    0.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2278    0.1948    0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3048   -0.4056   -1.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -1.7842   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -2.1623   -2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -2.8624   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -4.0757   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -4.8379    0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -3.5862   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.6698   -0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -3.3840   -0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5397   -4.8066   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.6576    0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.8147    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.9449    2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.8670    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7408   -1.5302    1.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1244   -1.5556    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -2.5967    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.1105   -0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -1.7719   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.1395   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.4084   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.2179   -0.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2392    2.5406   -0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7031    2.7401   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    2.5500   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    2.7392   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    3.1375   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997    3.3321   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    3.3374    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    3.1462    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    1.0878   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.2221   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    1.6284    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9429    3.0265    1.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3285    3.3981    2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    3.1473    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9675    1.9219    2.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.5784   -0.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5972    2.5270   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5254    0.3448    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997    0.6701    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081   -0.9892    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271    1.5842    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0143    0.0003   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.1852    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3003   -2.9689   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -5.5610   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9004   -2.9499    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.5411    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746   -1.1197    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -0.8964    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -2.5886    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -3.0819    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -3.4238    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.1857    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -1.0437   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -2.1902   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -2.6346   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1192    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    3.4032   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.6869   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    2.2537   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211    2.5806   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    3.6249    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528    3.6493    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    3.2984    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.8063   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.6208   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.2460   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    3.7765    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.5808    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    3.6029    3.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    4.3160    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.4997   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    3.2326   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    3.2176   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    2.0481   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
   -7.8773    0.0857    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    0.4783    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -0.0474    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    0.1948    0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3048   -0.4056   -1.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -1.7842   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 90  1  0
M  END


  Mrv1652307012117513D          

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 45 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25-,26+/m1/s1

> <INCHI_KEY>
GGYQVLOCMGQKAQ-RJKFGBTCSA-N

> <FORMULA>
C32H45N5O7S

> <MOLECULAR_WEIGHT>
643.8

> <EXACT_MASS>
643.303969983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19230544959862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.3509571479999996

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.500036008452074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503390215641137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1053909203068213

> <JCHEM_POLAR_SURFACE_AREA>
158.23999999999998

> <JCHEM_REFRACTIVITY>
168.19750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
   -7.8773    0.0857    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    0.4783    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -0.0474    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    0.1948    0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3048   -0.4056   -1.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -1.7842   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -2.1623   -2.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -2.8624   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -4.0757   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -4.8379    0.0435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -3.5862   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.6698   -0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -3.3840   -0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5397   -4.8066   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.6576    0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.8147    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.9449    2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -1.8670    0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7408   -1.5302    1.5729 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1244   -1.5556    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -2.5967    2.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.1105   -0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -1.7719   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.1395   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.4084   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.2179   -0.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2392    2.5406   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    2.7401   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    2.5500   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    2.7392   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    3.1375   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997    3.3321   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    3.3374    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    3.1462    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    1.0878   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.2221   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    1.6284    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    0.8004    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    3.0265    1.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3285    3.3981    2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    3.1473    1.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    2.2315    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    1.9219    2.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.5784   -0.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5972    2.5270   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5254    0.3448    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7997    0.6701    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081   -0.9892    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271    1.5842    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0143    0.0003   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329    0.1852    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -1.1789    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -0.4238    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748    0.2509   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -4.4659   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -2.9689   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -5.5610   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -4.8932   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -5.0791    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -2.7957    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -2.9499    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.5411    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746   -1.1197    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -0.8964    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -2.5886    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -3.0819    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -3.4238    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.1857    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -1.0437   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741   -2.1902   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -2.6346   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1192    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    3.4032   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.6869   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    2.2537   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211    2.5806   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    3.6249    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528    3.6493    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    3.2984    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.8063   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -0.6208   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -0.2460   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    3.7765    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.5808    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    3.6029    3.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    4.3160    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.4997   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    3.2326   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    3.2176   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    2.0481   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 26 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44  4  1  0
 12  8  1  0
 34 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  1
  5 54  1  0
  9 55  1  0
 13 56  1  6
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 18 61  1  6
 19 62  1  1
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 26 72  1  1
 27 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  6
 40 84  1  0
 40 85  1  0
 40 86  1  0
 44 87  1  6
 45 88  1  0
 45 89  1  0
 45 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.877   0.086   1.190  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.746   0.478   0.221  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.489  -0.047   0.805  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.228   0.195   0.048  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.305  -0.406  -1.266  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.430  -1.784  -1.548  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.333  -2.162  -2.390  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.599  -2.862  -0.953  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.080  -4.076  -0.497  0.00  0.00           C+0
HETATM   10  S   UNK     0      -2.635  -4.838   0.044  0.00  0.00           S+0
HETATM   11  C   UNK     0      -1.533  -3.586  -0.339  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.324  -2.670  -0.851  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.037  -3.384  -0.209  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.540  -4.807  -0.142  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.267  -2.658   0.984  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.381  -1.815   1.221  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.172  -0.945   2.144  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.655  -1.867   0.540  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.741  -1.530   1.573  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.124  -1.556   0.959  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.748  -2.597   2.673  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.833  -1.111  -0.665  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.699  -1.772  -1.674  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.316   0.140  -1.021  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.287   0.408  -2.276  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.785   1.218  -0.161  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.239   2.541  -0.678  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.703   2.740  -0.701  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.532   2.550  -1.777  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.905   2.739  -1.720  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.504   3.138  -0.547  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.900   3.332  -0.479  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.704   3.337   0.549  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.351   3.146   0.477  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.339   1.088  -0.101  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.232   0.222  -1.169  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.569   1.628   0.787  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.267   0.800   1.502  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.943   3.026   1.121  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.329   3.398   2.479  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.341   3.147   1.293  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.331   2.232   1.214  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.967   1.922   2.284  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.710   1.578  -0.034  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.597   2.527  -0.812  0.00  0.00           C+0
HETATM   46  H   UNK     0      -7.525   0.345   2.192  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.800   0.670   0.937  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.108  -0.989   1.061  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.827   1.584   0.183  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.014   0.000  -0.737  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.433   0.185   1.887  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.603  -1.179   0.803  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.451  -0.424   0.581  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.275   0.251  -2.091  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.109  -4.466  -0.479  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.300  -2.969  -1.149  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.180  -5.561  -0.511  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.432  -4.893  -0.826  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.830  -5.079   0.883  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.458  -2.796   1.773  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.900  -2.950   0.283  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.533  -0.541   2.025  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.875  -1.120   1.685  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.212  -0.896   0.074  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.460  -2.589   0.806  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.735  -3.082   2.751  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.447  -3.424   2.423  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.078  -2.186   3.643  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.372  -1.044  -2.159  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.074  -2.190  -2.493  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.244  -2.635  -1.252  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.281   1.119   0.841  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.816   3.403  -0.127  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.869   2.687  -1.737  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.107   2.254  -2.727  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.521   2.581  -2.579  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.286   3.625   0.407  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.153   3.649   1.472  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.688   3.298   1.338  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.312   0.806  -2.114  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.452  -0.621  -1.377  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.178  -0.246  -0.859  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.675   3.777   0.355  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.353   2.581   2.796  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.079   3.603   3.240  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.268   4.316   2.304  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.766   1.500  -0.656  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.139   3.233  -0.113  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.930   3.218  -1.377  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.244   2.048  -1.547  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   44   53                                             
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   15   56                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   16   60                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22   61                                             
CONECT   19   18   20   21   62                                             
CONECT   20   19   63   64   65                                             
CONECT   21   19   66   67   68                                             
CONECT   22   18   23   24                                                  
CONECT   23   22   69   70   71                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35   72                                             
CONECT   27   26   28   73   74                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   76                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   77                                                       
CONECT   33   31   34   78                                                  
CONECT   34   33   28   79                                                  
CONECT   35   26   36   37                                                  
CONECT   36   35   80   81   82                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   83                                             
CONECT   40   39   84   85   86                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45    4   87                                             
CONECT   45   44   88   89   90                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    9                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

RDKit          3D

90 92  0  0  0  0  0  0  0  0999 V2000
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 45 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅N₅O₇S

Average Mass

643.8000 Da

Monoisotopic Mass

643.30397 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25?,26+/m1/s1

InChI Key

GGYQVLOCMGQKAQ-RJKFGBTCSA-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	12141859
Lyngbya sp. NIH309	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.53	ALOGPS
logP	3.35	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.2 m³·mol⁻¹	ChemAxon
Polarizability	68.19 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

NPA001838

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ulongamide B (NP0004250)

MOL for NP0004250 (Ulongamide B)

3D MOL for NP0004250 (Ulongamide B)

3D SDF for NP0004250 (Ulongamide B)

3D-SDF for NP0004250 (Ulongamide B)

PDB for NP0004250 (Ulongamide B)

3D PDB for NP0004250 (Ulongamide B)

SMILES for NP0004250 (Ulongamide B)

INCHI for NP0004250 (Ulongamide B)

Structure for NP0004250 (Ulongamide B)

3D Structure for NP0004250 (Ulongamide B)