NP-MRD: Showing NP-Card for Neoverataline A (NP0026277)

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Record Information

Version

2.0

Created at

2021-06-19 18:11:09 UTC

Updated at

2021-06-29 23:51:43 UTC

NP-MRD ID

NP0026277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoverataline A

Provided By

JEOL Database JEOL Logo

Description

Neoverataline A is found in Veratrum taliense. Neoverataline A was first documented in 2003 (Zhou, C.-Z., et al.). Based on a literature review very few articles have been published on Neoverataline A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120113D          

 77 82  0  0  0  0            999 V2000
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    4.0058   -1.1774   -2.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -2.6737    4.2963    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    6.0870   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 16  1  0
  6  7  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  7  1  0
 11 12  1  0
 30 32  1  6
 10  9  1  0
 32 33  1  0
 20 22  1  0
 33 34  1  0
 22 24  1  0
 34 36  1  0
 24 26  1  0
 34 35  2  0
  9 26  1  0
 16 14  1  0
 12 19  1  0
 12 13  1  6
 13 14  1  0
 19 20  1  0
 14 15  2  0
 30 12  1  0
 20 21  1  6
 16 17  1  0
 22 23  1  0
  9  8  1  0
 27 28  1  0
 26 27  1  0
  5 45  1  6
 27  5  1  0
 26 65  1  6
  6  8  1  0
 10 51  1  6
  6  5  1  0
  2  1  1  0
 17 18  1  0
 27 29  1  1
 18 19  1  0
  9 50  1  1
 10 20  1  0
 30 31  1  0
 10 11  1  0
 24 25  1  0
 11 52  1  0
 11 53  1  0
 19 59  1  1
 16 54  1  1
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 22 61  1  1
 24 63  1  6
  8 48  1  0
  8 49  1  0
  4 43  1  0
  4 44  1  0
  3 41  1  0
  3 42  1  0
  2 40  1  6
  7 46  1  0
  7 47  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 21 60  1  0
 23 62  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 25 64  1  0
M  END


  Mrv1652306192120113D          

 77 82  0  0  0  0            999 V2000
    5.9053   -2.3680   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.9891   -2.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0116   -3.2133   -3.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310   -4.0164   -2.9854 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5689   -3.1515   -2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958   -1.9607   -1.9079 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.0058   -1.1774   -2.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7201   -1.0772   -1.8054 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5338   -1.7572   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7030   -0.8249   -1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5701    0.4102   -0.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0166    0.8363   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5251    1.4281   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    2.2115   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    2.8316   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    2.1318    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7396    0.9276    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2525   -0.3717    0.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7276   -0.5114    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0317   -1.5103   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8154   -1.7287   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.8698   -0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0310   -3.4987    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -3.8192   -0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5210   -4.8682   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -3.1138   -1.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4494   -3.9781   -2.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0970   -5.2548   -2.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -4.3709   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    1.9131    1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2032    1.4693    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    3.1774    0.8139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8961    4.4615    1.5131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3718    5.4797    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    6.2201   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    5.4676    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -2.9401   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -1.4677   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -2.9698   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306   -1.3647   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -3.8533   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -2.8843   -4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -4.5282   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -4.8008   -3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -2.8238   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -0.3142   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -0.7768   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.7267   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -0.1879   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.9378   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -0.4628   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.1839   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.1447    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    3.0515    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    1.1535    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    0.7653    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.3543   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -1.2375    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.8318    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.3159   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.7329    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -4.4046    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -4.3121   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -4.8728   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.8725   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -5.0235   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -5.9573   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -5.8103   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -3.6551   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.2628    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    1.2209    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    0.5956    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    2.9316    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    3.3773   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    4.9184    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    4.2963    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    6.0870   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 16  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 30 32  1  6  0  0  0
 10  9  1  0  0  0  0
 32 33  1  0  0  0  0
 20 22  1  0  0  0  0
 33 34  1  0  0  0  0
 22 24  1  0  0  0  0
 34 36  1  0  0  0  0
 24 26  1  0  0  0  0
 34 35  2  0  0  0  0
  9 26  1  0  0  0  0
 16 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  2  0  0  0  0
 30 12  1  0  0  0  0
 20 21  1  6  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
  9  8  1  0  0  0  0
 27 28  1  0  0  0  0
 26 27  1  0  0  0  0
  5 45  1  6  0  0  0
 27  5  1  0  0  0  0
 26 65  1  6  0  0  0
  6  8  1  0  0  0  0
 10 51  1  6  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
 27 29  1  1  0  0  0
 18 19  1  0  0  0  0
  9 50  1  1  0  0  0
 10 20  1  0  0  0  0
 30 31  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 19 59  1  1  0  0  0
 16 54  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 22 61  1  1  0  0  0
 24 63  1  6  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 40  1  6  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 21 60  1  0  0  0  0
 23 62  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 25 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]2([H])C(=O)O[C@@]11C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])N5C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5([H])[C@](O[H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3(O[H])[C@]1([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO8/c1-13-4-7-18-25(3,34)20-14(12-28(18)11-13)16-10-26-17(27(16,35)22(32)21(20)31)6-5-15(23(33)36-26)24(26,2)9-8-19(29)30/h13-18,20-22,31-32,34-35H,4-12H2,1-3H3,(H,29,30)/t13-,14-,15+,16-,17+,18-,20+,21+,22-,24-,25+,26+,27-/m0/s1

> <INCHI_KEY>
RXFHTFYCXVTJMP-LOCTYMFWSA-N

> <FORMULA>
C27H41NO8

> <MOLECULAR_WEIGHT>
507.624

> <EXACT_MASS>
507.283217284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.46651824309112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.0^{1,17}.0^{3,16}.0^{4,13}.0^{6,11}]tricosan-23-yl]propanoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.8325737799606747

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.77329041456968

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8042479525533768

> <JCHEM_PKA_STRONGEST_BASIC>
7.971783933724987

> <JCHEM_POLAR_SURFACE_AREA>
147.76

> <JCHEM_REFRACTIVITY>
127.37000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.0^{1,17}.0^{3,16}.0^{4,13}.0^{6,11}]tricosan-23-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.9053   -2.3680   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.9891   -2.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0116   -3.2133   -3.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -4.0164   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -3.1515   -2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958   -1.9607   -1.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.1774   -2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.0772   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.7572   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7030   -0.8249   -1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5701    0.4102   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8363   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5251    1.4281   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    2.2115   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    2.8316   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    2.1318    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7396    0.9276    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.3717    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.5114    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0317   -1.5103   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8154   -1.7287   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.8698   -0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0310   -3.4987    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -3.8192   -0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5210   -4.8682   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -3.1138   -1.7625 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4494   -3.9781   -2.0103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0970   -5.2548   -2.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -4.3709   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    1.9131    1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2032    1.4693    2.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    3.1774    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    4.4615    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    5.4797    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    6.2201   -0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    5.4676    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -2.9401   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -1.4677   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -2.9698   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306   -1.3647   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -3.8533   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -2.8843   -4.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -4.5282   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -4.8008   -3.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -2.8238   -3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -0.3142   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -0.7768   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.7267   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -0.1879   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.9378   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -0.4628   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.1839   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.1447    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    3.0515    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    1.1535    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    0.7653    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.3543   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -1.2375    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.8318    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -2.3159   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.7329    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -4.4046    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -4.3121   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -4.8728   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.8725   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -5.0235   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -5.9573   -2.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -5.8103   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -3.6551   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.2628    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    1.2209    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    0.5956    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    2.9316    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    3.3773   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    4.9184    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    4.2963    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    6.0870   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 16  1  0
  6  7  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  7  1  0
 11 12  1  0
 30 32  1  6
 10  9  1  0
 32 33  1  0
 20 22  1  0
 33 34  1  0
 22 24  1  0
 34 36  1  0
 24 26  1  0
 34 35  2  0
  9 26  1  0
 16 14  1  0
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 19 20  1  0
 14 15  2  0
 30 12  1  0
 20 21  1  6
 16 17  1  0
 22 23  1  0
  9  8  1  0
 27 28  1  0
 26 27  1  0
  5 45  1  6
 27  5  1  0
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  6  8  1  0
 10 51  1  6
  6  5  1  0
  2  1  1  0
 17 18  1  0
 27 29  1  1
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  9 50  1  1
 10 20  1  0
 30 31  1  0
 10 11  1  0
 24 25  1  0
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 16 54  1  1
 17 55  1  0
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 24 63  1  6
  8 48  1  0
  8 49  1  0
  4 43  1  0
  4 44  1  0
  3 41  1  0
  3 42  1  0
  2 40  1  6
  7 46  1  0
  7 47  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 21 60  1  0
 23 62  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 25 64  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.905  -2.368  -1.299  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.295  -1.989  -2.652  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.012  -3.213  -3.519  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.831  -4.016  -2.985  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.569  -3.151  -2.741  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.896  -1.961  -1.908  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.006  -1.177  -2.490  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.720  -1.077  -1.805  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.534  -1.757  -1.105  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.703  -0.825  -1.143  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.570   0.410  -0.231  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.017   0.836  -0.026  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.525   1.428  -1.245  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.608   2.212  -0.923  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.289   2.832  -1.720  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.808   2.132   0.574  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.740   0.928   0.836  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.253  -0.372   0.160  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.728  -0.511   0.236  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.032  -1.510  -0.728  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.815  -1.729  -1.903  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.776  -2.870  -0.068  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.031  -3.499   0.240  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.953  -3.819  -0.961  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.521  -4.868  -0.080  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.183  -3.114  -1.763  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.449  -3.978  -2.010  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.097  -5.255  -2.789  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.953  -4.371  -0.715  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.347   1.913   1.023  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.203   1.469   2.489  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.437   3.177   0.814  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.896   4.462   1.513  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.372   5.480   0.513  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.664   6.220  -0.148  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.707   5.468   0.360  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.829  -2.940  -1.440  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.157  -1.468  -0.728  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.227  -2.970  -0.687  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.031  -1.365  -3.175  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.899  -3.853  -3.587  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.783  -2.884  -4.541  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.133  -4.528  -2.064  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.608  -4.801  -3.718  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.191  -2.824  -3.721  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.220  -0.314  -1.847  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.714  -0.777  -3.471  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.419  -0.727  -2.802  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.994  -0.188  -1.224  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.820  -1.938  -0.060  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.819  -0.463  -2.176  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.029   1.184  -0.722  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.097   0.145   0.721  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.239   3.051   0.970  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.747   1.153   0.463  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.844   0.765   1.914  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.587  -0.354  -0.884  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.741  -1.238   0.621  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.474  -0.832   1.254  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.549  -2.316  -1.627  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.260  -2.733   0.891  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.789  -4.405   0.524  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.619  -4.312  -1.680  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.462  -4.873  -0.071  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.238  -2.873  -2.751  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.805  -5.024  -3.818  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.937  -5.957  -2.807  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.278  -5.810  -2.323  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.579  -3.655  -0.466  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.514   2.263   3.176  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.161   1.221   2.720  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.805   0.596   2.749  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.436   2.932   1.196  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.287   3.377  -0.255  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.054   4.918   2.047  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.674   4.296   2.265  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.881   6.087  -0.381  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    7    1   40                                             
CONECT    3    4    2   41   42                                             
CONECT    4    5    3   43   44                                             
CONECT    5    4   45   27    6                                             
CONECT    6    7    8    5                                                  
CONECT    7    6    2   46   47                                             
CONECT    8    9    6   48   49                                             
CONECT    9   10   26    8   50                                             
CONECT   10    9   51   20   11                                             
CONECT   11   12   10   52   53                                             
CONECT   12   11   19   13   30                                             
CONECT   13   12   14                                                       
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   30   14   17   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   57   58                                             
CONECT   19   12   20   18   59                                             
CONECT   20   22   19   21   10                                             
CONECT   21   20   60                                                       
CONECT   22   20   24   23   61                                             
CONECT   23   22   62                                                       
CONECT   24   22   26   25   63                                             
CONECT   25   24   64                                                       
CONECT   26   24    9   27   65                                             
CONECT   27   28   26    5   29                                             
CONECT   28   27   66   67   68                                             
CONECT   29   27   69                                                       
CONECT   30   16   32   12   31                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   33   73   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   77                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
    5.9053   -2.3680   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.9891   -2.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0116   -3.2133   -3.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -4.0164   -2.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -3.1515   -2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958   -1.9607   -1.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.1774   -2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.0772   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.7572   -1.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7030   -0.8249   -1.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5701    0.4102   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8363   -0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5251    1.4281   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    2.2115   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    2.8316   -1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    2.1318    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7396    0.9276    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.3717    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.5114    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0317   -1.5103   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8154   -1.7287   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -2.8698   -0.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0310   -3.4987    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -3.8192   -0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5210   -4.8682   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8808    6.0870   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₈

Average Mass

507.6240 Da

Monoisotopic Mass

507.28322 Da

IUPAC Name

3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.0^{1,17}.0^{3,16}.0^{4,13}.0^{6,11}]tricosan-23-yl]propanoic acid

Traditional Name

3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.0^{1,17}.0^{3,16}.0^{4,13}.0^{6,11}]tricosan-23-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]2([H])C(=O)O[C@@]11C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])N5C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5([H])[C@](O[H])(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3(O[H])[C@]1([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C27H41NO8/c1-13-4-7-18-25(3,34)20-14(12-28(18)11-13)16-10-26-17(27(16,35)22(32)21(20)31)6-5-15(23(33)36-26)24(26,2)9-8-19(29)30/h13-18,20-22,31-32,34-35H,4-12H2,1-3H3,(H,29,30)/t13-,14-,15+,16-,17+,18-,20+,21+,22-,24-,25+,26+,27-/m0/s1

InChI Key

RXFHTFYCXVTJMP-LOCTYMFWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veratrum taliense	JEOL database	Zhou, C.-Z., et al, Tetrahedron 59, 5743 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Quinolizidine
Carbocyclic fatty acid
Caprolactone
Hydroxy fatty acid
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Piperidine
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Lactone
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Organoheterocyclic compound
Polyol
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Amine
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.55	ALOGPS
logP	-2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.37 m³·mol⁻¹	ChemAxon
Polarizability	54.47 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9071718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10896455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou, C.-Z., et al. (2003). Zhou, C.-Z., et al, Tetrahedron 59, 5743 (2003). Tetrahedron.

Showing NP-Card for Neoverataline A (NP0026277)

MOL for NP0026277 (Neoverataline A)

3D MOL for NP0026277 (Neoverataline A)

3D SDF for NP0026277 (Neoverataline A)

3D-SDF for NP0026277 (Neoverataline A)

PDB for NP0026277 (Neoverataline A)

3D PDB for NP0026277 (Neoverataline A)

SMILES for NP0026277 (Neoverataline A)

INCHI for NP0026277 (Neoverataline A)

Structure for NP0026277 (Neoverataline A)

3D Structure for NP0026277 (Neoverataline A)