NP-MRD: Showing NP-Card for vernoguinosterol (NP0028966)

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Record Information

Version

2.0

Created at

2021-06-19 20:42:46 UTC

Updated at

2021-06-29 23:56:03 UTC

NP-MRD ID

NP0028966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vernoguinosterol

Provided By

JEOL Database JEOL Logo

Description

vernoguinosterol is found in Vernonia guineensis. vernoguinosterol was first documented in 2002 (Tchinda, A., et al.). Based on a literature review very few articles have been published on Vernoanthelcin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122423D          

 77 82  0  0  0  0            999 V2000
    3.7542   -2.1631    4.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8903    5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8229    5.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.4201    5.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    0.4666    4.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.0471    6.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9162   -0.7948    7.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.2008    7.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2469    4.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0377    1.1091    4.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    3.7542   -2.1631    4.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8903    5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 15  1  0
 15 14  1  0
 13 25  1  0
 13 14  1  0
 20 19  2  0
 26 28  1  0
 26 33  1  0
 20 21  1  0
 14  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 19 18  1  0
  9  4  1  0
 23 22  1  0
  4  2  1  0
 22 21  1  0
  4  6  1  0
 29 30  1  0
  6  7  1  0
 23 18  1  0
  6  8  1  0
 29 28  1  0
  4  5  1  6
 26 20  1  0
  2  1  1  0
 33 34  1  0
  2  3  2  0
 18 17  2  0
 25 61  1  6
 17 16  1  0
 33 73  1  6
 25 23  1  0
 11 48  1  6
 34 35  1  0
 11 12  1  0
 23 24  1  1
 13 50  1  6
 19 35  1  0
 14 51  1  1
 29 67  1  0
 29 68  1  0
 30 69  1  6
 32 71  1  0
 32 72  1  0
 28 65  1  0
 28 66  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 17 53  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 31 70  1  0
 16 52  1  1
  9 47  1  1
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  5 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 12 49  1  0
M  END


  Mrv1652306192122423D          

 77 82  0  0  0  0            999 V2000
    3.7542   -2.1631    4.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8903    5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8229    5.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.4201    5.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    0.4666    4.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.0471    6.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9162   -0.7948    7.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.2008    7.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2469    4.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0377    1.1091    4.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.2517    3.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2347    0.8808    4.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.2843    2.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -0.4985    3.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5376    0.0377    2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.1253    1.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6374    1.0103    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.6079   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.4806   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    0.3953   -2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.4600   -2.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437    0.8819   -0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5944    0.2632    0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7552   -1.2667    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.9945    1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2455    0.1568   -4.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4564   -1.3645   -4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.9317   -5.1403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1936    0.8011   -6.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1960    1.1909   -7.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3165    0.8825   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.4607   -6.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1376    0.6494   -4.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2889    0.0149   -4.1045 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2069    0.4047   -2.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8747   -1.8215    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -3.2389    4.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.6627    5.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.4365    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    1.0237    6.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.8766    7.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -0.4754    8.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -0.5888    7.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.1977    8.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.2516    7.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3478    6.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.8974    5.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    2.2985    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    1.5498    5.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -0.3409    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.5670    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    2.0711    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    1.2875    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    1.1787   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.5201   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.9790   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.6183   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -1.7391   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.7372    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.5394    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.9922    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.9642   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.6737   -5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.6597   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.5777   -4.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    1.9966   -4.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2218   -6.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.4315   -7.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.2729   -7.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.3709   -9.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.8534   -6.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.6010   -6.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.7354   -4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.0761   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.3471   -4.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.3899   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -0.3104   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 25 16  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 27  1  1  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  1  0  0  0  0
 20 19  2  0  0  0  0
 26 28  1  0  0  0  0
 26 33  1  0  0  0  0
 20 21  1  0  0  0  0
 14  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 19 18  1  0  0  0  0
  9  4  1  0  0  0  0
 23 22  1  0  0  0  0
  4  2  1  0  0  0  0
 22 21  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
  6  7  1  0  0  0  0
 23 18  1  0  0  0  0
  6  8  1  0  0  0  0
 29 28  1  0  0  0  0
  4  5  1  6  0  0  0
 26 20  1  0  0  0  0
  2  1  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  2  0  0  0  0
 18 17  2  0  0  0  0
 25 61  1  6  0  0  0
 17 16  1  0  0  0  0
 33 73  1  6  0  0  0
 25 23  1  0  0  0  0
 11 48  1  6  0  0  0
 34 35  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  1  0  0  0
 13 50  1  6  0  0  0
 19 35  1  0  0  0  0
 14 51  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  6  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 17 53  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 31 70  1  0  0  0  0
 16 52  1  1  0  0  0
  9 47  1  1  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  5 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 12 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@@]([H])([C@]2([H])O[C@@]3([H])C([H])=C4C5=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])C([H])([H])C5([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-14(2)29(33,15(3)30)25-24-22(26(32)35-25)23-21(34-24)13-20-18-7-6-16-12-17(31)8-10-27(16,4)19(18)9-11-28(20,23)5/h13-14,16-17,21-26,31-33H,6-12H2,1-5H3/t16-,17-,21-,22-,23+,24+,25-,26-,27-,28-,29+/m0/s1

> <INCHI_KEY>
JRQNTPWYRBOEKO-ZHBSDESQSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.71139201558186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(5S,7S,10S,14R,15R,16S,17S,19S,20R,22S)-7,17-dihydroxy-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]tricosa-1(23),2(11)-dien-19-yl]-3-hydroxy-4-methylpentan-2-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.8351650909999995

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.304544683898268

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.682957320818293

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3275874363953846

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
132.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(5S,7S,10S,14R,15R,16S,17S,19S,20R,22S)-7,17-dihydroxy-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]tricosa-1(23),2(11)-dien-19-yl]-3-hydroxy-4-methylpentan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    3.7542   -2.1631    4.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8903    5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8229    5.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.4201    5.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    0.4666    4.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.0471    6.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9162   -0.7948    7.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.2008    7.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2469    4.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0377    1.1091    4.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.2517    3.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2347    0.8808    4.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.2843    2.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -0.4985    3.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5376    0.0377    2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.1253    1.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6374    1.0103    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.6079   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.4806   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    0.3953   -2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.4600   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.8819   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.2632    0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7552   -1.2667    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.9945    1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2455    0.1568   -4.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4564   -1.3645   -4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.9317   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8011   -6.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.1909   -7.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3165    0.8825   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.4607   -6.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.6494   -4.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2889    0.0149   -4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.4047   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -1.8215    3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -3.2389    4.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.6627    5.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.4365    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    1.0237    6.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.8766    7.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -0.4754    8.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -0.5888    7.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.1977    8.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -1.2516    7.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3478    6.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.8974    5.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    2.2985    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    1.5498    5.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -0.3409    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.5670    2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    2.0711    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    1.2875    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    1.1787   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -0.5201   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.9790   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.6183   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -1.7391   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.7372    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.5394    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    1.9922    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137   -1.9642   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.6737   -5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -1.6597   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.5777   -4.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    1.9966   -4.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2218   -6.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.4315   -7.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.2729   -7.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.3709   -9.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.8534   -6.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.6010   -6.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.7354   -4.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.0761   -4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.3471   -4.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.3899   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -0.3104   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 25 16  1  0
 30 32  1  0
 32 33  1  0
 26 27  1  1
 16 15  1  0
 15 14  1  0
 13 25  1  0
 13 14  1  0
 20 19  2  0
 26 28  1  0
 26 33  1  0
 20 21  1  0
 14  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 19 18  1  0
  9  4  1  0
 23 22  1  0
  4  2  1  0
 22 21  1  0
  4  6  1  0
 29 30  1  0
  6  7  1  0
 23 18  1  0
  6  8  1  0
 29 28  1  0
  4  5  1  6
 26 20  1  0
  2  1  1  0
 33 34  1  0
  2  3  2  0
 18 17  2  0
 25 61  1  6
 17 16  1  0
 33 73  1  6
 25 23  1  0
 11 48  1  6
 34 35  1  0
 11 12  1  0
 23 24  1  1
 13 50  1  6
 19 35  1  0
 14 51  1  1
 29 67  1  0
 29 68  1  0
 30 69  1  6
 32 71  1  0
 32 72  1  0
 28 65  1  0
 28 66  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 22 56  1  0
 22 57  1  0
 21 54  1  0
 21 55  1  0
 17 53  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 31 70  1  0
 16 52  1  1
  9 47  1  1
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  5 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 12 49  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       3.754  -2.163   4.600  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.343  -1.890   5.060  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.550  -2.823   5.217  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.924  -0.420   5.291  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.862   0.467   4.654  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.942  -0.047   6.807  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.916  -0.795   7.665  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.332  -0.201   7.444  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.510  -0.247   4.661  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.038   1.109   4.806  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.051   1.252   3.903  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.235   0.881   4.587  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.833   0.284   2.731  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.402  -0.499   3.156  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.538   0.038   2.444  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.098   1.125   1.634  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.637   1.010   0.255  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.702   0.608  -0.616  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.805   0.481  -2.060  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.318   0.395  -2.819  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.711   0.460  -2.196  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.744   0.882  -0.720  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.594   0.263   0.087  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.755  -1.267   0.182  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.410   0.995   1.457  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.246   0.157  -4.346  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.456  -1.365  -4.558  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.335   0.932  -5.140  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.194   0.801  -6.659  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.196   1.191  -7.153  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.317   0.883  -8.537  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.301   0.461  -6.393  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.138   0.649  -4.880  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.289   0.015  -4.104  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.207   0.405  -2.630  0.00  0.00           C+0
HETATM   36  H   UNK     0       3.875  -1.821   3.569  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.948  -3.239   4.640  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.475  -1.663   5.250  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.675   0.437   3.693  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.704   1.024   6.880  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.077  -1.877   7.642  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.986  -0.475   8.711  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.108  -0.589   7.342  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.331   0.198   8.465  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.633  -1.252   7.504  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.096   0.348   6.884  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.216  -0.897   5.166  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.145   2.299   3.598  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.339   1.550   5.285  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.720  -0.341   2.594  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.341  -1.567   2.932  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.377   2.071   2.110  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.652   1.288   0.010  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.335   1.179  -2.737  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.190  -0.520  -2.301  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.682   1.979  -0.686  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.713   0.618  -0.280  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.808  -1.739  -0.806  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.090  -1.737   0.692  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.674  -1.539   0.710  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.864   1.992   1.389  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.214  -1.964  -3.932  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.293  -1.674  -5.594  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.480  -1.660  -4.299  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.338   0.578  -4.871  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.296   1.997  -4.874  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.429  -0.222  -6.978  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.944   1.432  -7.152  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.336   2.273  -7.040  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.380   1.371  -9.008  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.272   0.853  -6.719  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.318  -0.601  -6.666  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.198   1.735  -4.701  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.276  -1.076  -4.208  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.254   0.347  -4.506  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.677   1.390  -2.510  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.812  -0.310  -2.059  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    9    2    6    5                                             
CONECT    5    4   39                                                       
CONECT    6    4    7    8   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8    6   44   45   46                                             
CONECT    9   14   10    4   47                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   48   12                                             
CONECT   12   11   49                                                       
CONECT   13   25   14   11   50                                             
CONECT   14   15   13    9   51                                             
CONECT   15   16   14                                                       
CONECT   16   25   15   17   52                                             
CONECT   17   18   16   53                                                  
CONECT   18   19   23   17                                                  
CONECT   19   20   18   35                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   54   55                                             
CONECT   22   23   21   56   57                                             
CONECT   23   22   18   25   24                                             
CONECT   24   23   58   59   60                                             
CONECT   25   16   13   61   23                                             
CONECT   26   27   28   33   20                                             
CONECT   27   26   62   63   64                                             
CONECT   28   26   29   65   66                                             
CONECT   29   30   28   67   68                                             
CONECT   30   31   32   29   69                                             
CONECT   31   30   70                                                       
CONECT   32   30   33   71   72                                             
CONECT   33   32   26   34   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   19   76   77                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
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
    3.7542   -2.1631    4.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.8903    5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.8229    5.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.4201    5.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    0.4666    4.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.0471    6.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9162   -0.7948    7.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.2008    7.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2469    4.6613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0377    1.1091    4.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.2517    3.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2347    0.8808    4.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.2843    2.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -0.4985    3.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5376    0.0377    2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.1253    1.6338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6374    1.0103    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.6079   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.4806   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    0.3953   -2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.4600   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    0.8819   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.2632    0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7552   -1.2667    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    0.9945    1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2455    0.1568   -4.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4564   -1.3645   -4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    0.9317   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8011   -6.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.1909   -7.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3165    0.8825   -8.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    0.4607   -6.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    0.6494   -4.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2889    0.0149   -4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    0.4047   -2.6297 C   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

C₂₉H₄₂O₆

Average Mass

486.6490 Da

Monoisotopic Mass

486.29814 Da

IUPAC Name

(3S)-3-[(5S,7S,10S,14R,15R,16S,17S,19S,20R,22S)-7,17-dihydroxy-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]tricosa-1(23),2(11)-dien-19-yl]-3-hydroxy-4-methylpentan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])O[C@@]([H])([C@]2([H])O[C@@]3([H])C([H])=C4C5=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]12[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])C([H])([H])C5([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O6/c1-14(2)29(33,15(3)30)25-24-22(26(32)35-25)23-21(34-24)13-20-18-7-6-16-12-17(31)8-10-27(16,4)19(18)9-11-28(20,23)5/h13-14,16-17,21-26,31-33H,6-12H2,1-5H3/t16-,17-,21-,22-,23+,24+,25-,26-,27-,28-,29+/m0/s1

InChI Key

JRQNTPWYRBOEKO-ZHBSDESQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Vernonia guineensis	JEOL database	Tchinda, A., et al, Phytochemistry 59, 371 (2002)

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	3.51	ALOGPS
logP	2.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.19 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101584178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tchinda, A., et al. (2002). Tchinda, A., et al, Phytochemistry 59, 371 (2002). Phytochem..

Showing NP-Card for vernoguinosterol (NP0028966)

MOL for NP0028966 (vernoguinosterol)

3D MOL for NP0028966 (vernoguinosterol)

3D SDF for NP0028966 (vernoguinosterol)

3D-SDF for NP0028966 (vernoguinosterol)

PDB for NP0028966 (vernoguinosterol)

3D PDB for NP0028966 (vernoguinosterol)

SMILES for NP0028966 (vernoguinosterol)

INCHI for NP0028966 (vernoguinosterol)

Structure for NP0028966 (vernoguinosterol)

3D Structure for NP0028966 (vernoguinosterol)