NP-MRD: Showing NP-Card for chisonimbolinin F (NP0034932)

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Record Information

Version

2.0

Created at

2021-06-20 18:31:11 UTC

Updated at

2021-06-30 00:05:37 UTC

NP-MRD ID

NP0034932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chisonimbolinin F

Provided By

JEOL Database JEOL Logo

Description

Chisonimbolinin F belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. chisonimbolinin F is found in Chisocheton paniculatus and Munronia pinnata. chisonimbolinin F was first documented in 2009 (Yang, M. H., et al.). Based on a literature review very few articles have been published on Chisonimbolinin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120313D          

 86 91  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    0.8293    0.0736    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.7444    3.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.0840    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.7012    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -1.4506    3.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    0.5473    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    1.8814    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.7025    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    3.8455    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    2.9017    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    1.9525    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    4.0853   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    2.5427   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.5757   -3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    3.4259   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    6.0842   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    5.3552   -3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.5824   -4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.1745   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -0.3330   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.5763    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.3365   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.0578   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.7000    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  1
 22 20  1  0
 40 41  1  1
 40 24  1  0
 30 31  1  0
 31 35  1  0
 22 42  1  0
 24 25  1  0
 40 39  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  2  0
 25 26  1  0
 14 15  1  0
 19 14  1  0
 20 21  1  0
 26 27  1  0
  9 10  1  0
 28 27  1  0
 12 11  1  0
 28 39  1  0
  8  7  1  0
 11 10  1  0
 19 20  1  0
 35 36  2  0
 14 12  1  0
 37 38  1  0
 22 24  1  0
 15 16  1  0
 42  9  1  0
 16 17  1  0
  9  8  1  0
 16 18  2  0
 39 37  2  0
  7  5  1  0
 37 30  1  0
  5  3  1  0
 30 29  1  0
  3  4  1  0
 29 28  1  0
  3  2  2  0
  8 40  1  0
  5  6  2  0
 12 13  1  1
  2  1  1  0
 12 42  1  0
 42 86  1  6
 19 61  1  0
 19 62  1  0
 14 57  1  1
 20 63  1  1
  9 51  1  1
  8 50  1  6
 24 68  1  6
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  1
 30 76  1  6
 29 74  1  0
 29 75  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 33 78  1  0
 33 79  1  0
 32 77  1  0
 21 64  1  0
 11 52  1  0
 11 53  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  2 46  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306202120313D          

 86 91  0  0  0  0            999 V2000
   -5.3704   -0.2822    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -0.5813   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -1.1160   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -1.5465   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -1.3315   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -1.6999   -2.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.0562   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.2305   -0.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5160   -2.3677    0.3874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1828   -3.6132    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -4.1273    1.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1184   -3.3441    2.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4725   -4.0525    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.1220    3.8981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9589   -2.7471    3.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.7424    3.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -3.1902    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -4.9168    4.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.9478    4.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2274   -0.6283    3.8454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0689   -0.0321    3.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.8105    2.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3930   -1.0247    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4142    1.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2009    1.7393    1.9232 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3473    2.9766    1.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1949    3.2572    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    2.3334   -0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3219    3.0209   -1.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4011    2.7621   -2.7810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5232    3.9062   -3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    4.1157   -2.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    5.4352   -3.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0932    5.9897   -3.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614    5.1076   -3.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    5.2850   -4.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.4806   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.6811   -3.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    1.2577   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    0.1320   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    0.0674   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -2.0102    1.8042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4500    0.7713    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.4639   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396   -0.8914    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -0.3035    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.9164   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -2.5870   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -1.4930   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.5295   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -2.5816    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -3.9558    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -5.2074    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -5.0717    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -3.5591    3.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -4.1426    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -4.0196    4.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -2.8437    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -2.3722    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924   -3.9757    3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -2.2589    5.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.7377    5.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.0736    4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -0.7444    3.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.0840    2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.7012    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -1.4506    3.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    0.5473    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    1.8814    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    1.7025    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    3.8455    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    2.9017    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    1.9525    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    4.0853   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    2.5427   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.5757   -3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    3.4259   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    6.0842   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    5.3552   -3.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    0.5824   -4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    1.1745   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -0.3330   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.5763    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.3365   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.0578   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.7000    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  1  0  0  0
 22 20  1  0  0  0  0
 40 41  1  1  0  0  0
 40 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 40 39  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  2  0  0  0  0
 25 26  1  0  0  0  0
 14 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
  9 10  1  0  0  0  0
 28 27  1  0  0  0  0
 12 11  1  0  0  0  0
 28 39  1  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
 35 36  2  0  0  0  0
 14 12  1  0  0  0  0
 37 38  1  0  0  0  0
 22 24  1  0  0  0  0
 15 16  1  0  0  0  0
 42  9  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 16 18  2  0  0  0  0
 39 37  2  0  0  0  0
  7  5  1  0  0  0  0
 37 30  1  0  0  0  0
  5  3  1  0  0  0  0
 30 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 28  1  0  0  0  0
  3  2  2  0  0  0  0
  8 40  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  1  0  0  0
  2  1  1  0  0  0  0
 12 42  1  0  0  0  0
 42 86  1  6  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 14 57  1  1  0  0  0
 20 63  1  1  0  0  0
  9 51  1  1  0  0  0
  8 50  1  6  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 28 73  1  1  0  0  0
 30 76  1  6  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 32 77  1  0  0  0  0
 21 64  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  2 46  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])O[C@]2([H])C(=C(C([H])([H])[H])[C@]([H])(C4=C([H])C([H])([H])OC4=O)C2([H])[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O9/c1-8-16(2)29(36)42-28-26-27-31(5,15-40-26)24(41-18(4)34)14-23(35)32(27,6)22-10-12-38-21-13-20(19-9-11-39-30(19)37)17(3)25(21)33(22,28)7/h8-9,20-24,26-28,35H,10-15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,26-,27+,28-,31-,32+,33-/m1/s1

> <INCHI_KEY>
POBWGJYVMWYKSK-YPDGQOBJSA-N

> <FORMULA>
C33H44O9

> <MOLECULAR_WEIGHT>
584.706

> <EXACT_MASS>
584.298532997

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.67265368001935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-19-hydroxy-1,9,11,16-tetramethyl-8-(2-oxo-2,5-dihydrofuran-3-yl)-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.00076371

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.623682501635056

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.308668592479226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9733487520091932

> <JCHEM_POLAR_SURFACE_AREA>
117.59

> <JCHEM_REFRACTIVITY>
153.5728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-19-hydroxy-1,9,11,16-tetramethyl-8-(2-oxo-5H-furan-3-yl)-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.370  -0.282   0.279  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.963  -0.581  -0.129  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.534  -1.116  -1.292  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.410  -1.547  -2.434  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.072  -1.331  -1.561  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.644  -1.700  -2.644  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.331  -1.056  -0.461  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.107  -1.230  -0.562  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.516  -2.368   0.387  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.183  -3.613   0.162  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.645  -4.127   1.446  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.118  -3.344   2.531  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.472  -4.053   2.744  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.570  -3.122   3.898  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.959  -2.747   3.739  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.878  -3.742   3.892  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.260  -3.190   3.723  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.620  -4.917   4.107  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.104  -1.948   4.661  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.227  -0.628   3.845  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.069  -0.032   3.747  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.877  -0.811   2.416  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.393  -1.025   2.622  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.566   0.414   1.424  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.201   1.739   1.923  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.347   2.977   1.651  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.195   3.257   0.268  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.654   2.333  -0.399  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.322   3.021  -1.589  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.401   2.762  -2.781  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.523   3.906  -3.042  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.810   4.116  -2.762  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.250   5.435  -3.241  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.093   5.990  -3.860  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.061   5.108  -3.751  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.065   5.285  -4.177  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.296   1.481  -2.363  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.943   0.681  -3.448  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.195   1.258  -1.031  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.797   0.132  -0.157  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310   0.067  -0.485  0.00  0.00           C+0
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HETATM   43  H   UNK     0      -5.450   0.771   0.567  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.107  -0.464  -0.505  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.640  -0.891   1.147  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.235  -0.304   0.632  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.227  -0.916  -3.311  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.199  -2.587  -2.705  0.00  0.00           H+0
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HETATM   50  H   UNK     0       0.385  -1.530  -1.576  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.581  -2.582   0.262  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.725  -3.956   1.469  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.472  -5.207   1.477  0.00  0.00           H+0
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HETATM   63  H   UNK     0       0.829   0.074   4.434  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.719  -0.744   3.599  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.950  -0.084   2.583  0.00  0.00           H+0
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HETATM   67  H   UNK     0       2.624  -1.451   3.603  0.00  0.00           H+0
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HETATM   69  H   UNK     0       2.191   1.881   1.480  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.353   1.702   3.007  0.00  0.00           H+0
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HETATM   72  H   UNK     0      -0.634   2.902   2.135  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.447   1.952   0.253  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.509   4.085  -1.407  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.292   2.543  -1.784  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.012   2.576  -3.673  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.449   3.426  -2.230  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.568   6.084  -2.420  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.053   5.355  -3.979  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.260   0.582  -4.299  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.854   1.175  -3.799  0.00  0.00           H+0
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HETATM   83  H   UNK     0       2.870  -0.576   0.187  0.00  0.00           H+0
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HETATM   85  H   UNK     0       2.777   1.058  -0.452  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.902  -1.700   1.765  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   47   48   49                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   40   50                                             
CONECT    9   10   42    8   51                                             
CONECT   10    9   11                                                       
CONECT   11   12   10   52   53                                             
CONECT   12   11   14   13   42                                             
CONECT   13   12   54   55   56                                             
CONECT   14   15   19   12   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   58   59   60                                             
CONECT   18   16                                                            
CONECT   19   14   20   61   62                                             
CONECT   20   22   21   19   63                                             
CONECT   21   20   64                                                       
CONECT   22   23   20   42   24                                             
CONECT   23   22   65   66   67                                             
CONECT   24   40   25   22   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   28                                                       
CONECT   28   27   39   29   73                                             
CONECT   29   30   28   74   75                                             
CONECT   30   31   37   29   76                                             
CONECT   31   30   35   32                                                  
CONECT   32   33   31   77                                                  
CONECT   33   34   32   78   79                                             
CONECT   34   35   33                                                       
CONECT   35   31   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38   39   30                                                  
CONECT   38   37   80   81   82                                             
CONECT   39   40   28   37                                                  
CONECT   40   41   24   39    8                                             
CONECT   41   40   83   84   85                                             
CONECT   42   22    9   12   86                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

RDKit          3D

86 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₉

Average Mass

584.7060 Da

Monoisotopic Mass

584.29853 Da

IUPAC Name

(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-19-hydroxy-1,9,11,16-tetramethyl-8-(2-oxo-2,5-dihydrofuran-3-yl)-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

Traditional Name

(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-(acetyloxy)-19-hydroxy-1,9,11,16-tetramethyl-8-(2-oxo-5H-furan-3-yl)-5,14-dioxapentacyclo[11.6.1.0^{2,11}.0^{6,10}.0^{16,20}]icos-9-en-12-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])O[C@]2([H])C(=C(C([H])([H])[H])[C@]([H])(C4=C([H])C([H])([H])OC4=O)C2([H])[H])[C@]1(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C33H44O9/c1-8-16(2)29(36)42-28-26-27-31(5,15-40-26)24(41-18(4)34)14-23(35)32(27,6)22-10-12-38-21-13-20(19-9-11-39-30(19)37)17(3)25(21)33(22,28)7/h8-9,20-24,26-28,35H,10-15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,26-,27+,28-,31-,32+,33-/m1/s1

InChI Key

POBWGJYVMWYKSK-YPDGQOBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Chisocheton paniculatus	JEOL database	Yang, M. H., et al, J. Nat. Prod. 72, 2014 (2009)
Munronia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Oxepane
2-furanone
Fatty acyl
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen 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	4.48	ALOGPS
logP	3	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.57 m³·mol⁻¹	ChemAxon
Polarizability	61.67 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	Yes	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

24663670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44604739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, M. H., et al. (2009). Yang, M. H., et al, J. Nat. Prod. 72, 2014 (2009). J. Nat. Prod..

Showing NP-Card for chisonimbolinin F (NP0034932)

MOL for NP0034932 (chisonimbolinin F)

3D MOL for NP0034932 (chisonimbolinin F)

3D SDF for NP0034932 (chisonimbolinin F)

3D-SDF for NP0034932 (chisonimbolinin F)

PDB for NP0034932 (chisonimbolinin F)

3D PDB for NP0034932 (chisonimbolinin F)

SMILES for NP0034932 (chisonimbolinin F)

INCHI for NP0034932 (chisonimbolinin F)

Structure for NP0034932 (chisonimbolinin F)

3D Structure for NP0034932 (chisonimbolinin F)