NP-MRD: Showing NP-Card for zumsenol (NP0027994)

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Record Information

Version

2.0

Created at

2021-06-19 20:00:11 UTC

Updated at

2021-06-29 23:54:30 UTC

NP-MRD ID

NP0027994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

zumsenol

Provided By

JEOL Database JEOL Logo

Description

zumsenol is found in Croton jatrophoides and Turraea wakefieldii. zumsenol was first documented in 2005 (Nihei, K., et al.). Based on a literature review very few articles have been published on 7alpha,12alpha-Diacetoxy-11beta-hydroxyneotecleanin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0
  5  4  1  0
 38 37  1  1
 14 15  1  0
 15 16  1  0
 37 35  1  0
 35 34  1  0
 34 33  1  0
  8  6  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
  9 11  1  0
 20 21  1  6
 20  5  1  0
 29 31  1  0
  5  6  1  0
  9 10  1  1
 20 11  1  0
  6  7  1  0
 33 32  1  0
  4  2  1  0
 32 29  1  0
  2  1  1  0
 29 28  1  0
  2  3  2  0
 11 12  2  0
 28 38  1  0
 22 23  1  0
 38 33  1  0
 23 24  1  0
 12 13  1  0
 24 25  1  0
 13 14  1  0
 24 26  2  0
 37 75  1  0
 37 76  1  0
 34 73  1  0
 34 74  1  0
 27 63  1  0
 27 64  1  0
 22 59  1  1
  5 42  1  1
  6 43  1  6
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  1
 30 66  1  0
 30 67  1  0
 30 68  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
  7 44  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
M  END


  Mrv1652306202100083D          

 76 81  0  0  0  0            999 V2000
   -1.4063   -2.7717   -4.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.6812   -3.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.1635   -3.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.9688   -2.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -1.8323   -1.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0481   -0.8438   -1.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2713   -1.5717   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    0.0741    0.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5727   -0.5685    1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -1.7610    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.1414    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5824    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -2.2603    1.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3846   -2.5685   -0.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3710   -2.8652   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -2.2224   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.8667   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.8719   -3.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -3.8742   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.3908   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0820   -0.1472   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.5076    2.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7457    1.4363    2.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.9586    3.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    2.8555    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.7426    4.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.3397    2.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0312    1.9309    1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1085    3.0088    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.8675    2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    4.4069    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.9268   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    1.7827   -0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0300    1.0578   -1.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    0.1843   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.3329   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.0341    0.6519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3987    0.8567    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3798   -3.2635   -4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.7710   -5.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -3.3664   -5.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -2.8234   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.1950   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907   -2.2384   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349    0.8700   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -1.4447    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -2.3023    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.4911    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.5334    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -1.5956    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -3.1839    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -3.4929   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -1.3860   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -2.7400   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -4.6402   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -0.3438   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    0.7150   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    0.1767   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.0026    3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    3.6920    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    3.2520    3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.2874    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    0.7201    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    2.1544    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    2.4350    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    3.7521    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    2.7639    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.0341    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    4.5269    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    4.6037    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    5.1859    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    2.1685   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    0.4297   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.7321   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.2141    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.1002    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0  0  0  0
 35 36  2  0  0  0  0
 38  8  1  0  0  0  0
 28 65  1  6  0  0  0
 28 27  1  0  0  0  0
 33 72  1  6  0  0  0
 27 22  1  0  0  0  0
 29 30  1  1  0  0  0
 22  9  1  0  0  0  0
  8 45  1  6  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
 38 37  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
  8  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
  9 11  1  0  0  0  0
 20 21  1  6  0  0  0
 20  5  1  0  0  0  0
 29 31  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  1  0  0  0
 20 11  1  0  0  0  0
  6  7  1  0  0  0  0
 33 32  1  0  0  0  0
  4  2  1  0  0  0  0
 32 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29 28  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  2  0  0  0  0
 28 38  1  0  0  0  0
 22 23  1  0  0  0  0
 38 33  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  1  0  0  0  0
 24 26  2  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 22 59  1  1  0  0  0
  5 42  1  1  0  0  0
  6 43  1  6  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  1  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  7 44  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C(=C([H])C([H])([H])[C@@]2([H])C2=C([H])OC([H])=C2[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(O[C@@]4([H])C([H])([H])C(=O)C([H])([H])[C@@]34[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-15(31)36-22-12-21-27(3,4)38-23-11-18(33)13-30(21,23)25-24(34)26(37-16(2)32)28(5)19(17-9-10-35-14-17)7-8-20(28)29(22,25)6/h8-10,14,19,21-26,34H,7,11-13H2,1-6H3/t19-,21-,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1

> <INCHI_KEY>
BERMERYMXVSGPF-OXHPQZSKSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.626

> <EXACT_MASS>
526.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.798640728719036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,9R,11R,12R,16R,17S,18R,19R)-11-(acetyloxy)-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
1.9465105090000008

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.34522523625055

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.846415048532716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8570780196434606

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
135.9483

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,9R,11R,12R,16R,17S,18R,19R)-11-(acetyloxy)-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -1.4063   -2.7717   -4.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.6812   -3.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.1635   -3.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.9688   -2.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -1.8323   -1.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0481   -0.8438   -1.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2713   -1.5717   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    0.0741    0.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5727   -0.5685    1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -1.7610    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.1414    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5824    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -2.2603    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -2.5685   -0.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3710   -2.8652   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -2.2224   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.8667   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.8719   -3.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -3.8742   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.3908   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0820   -0.1472   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.5076    2.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7457    1.4363    2.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.9586    3.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    2.8555    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.7426    4.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.3397    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.9309    1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1085    3.0088    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.8675    2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    4.4069    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.9268   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    1.7827   -0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0300    1.0578   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.1843   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.3329   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.0341    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.8567    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3798   -3.2635   -4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.7710   -5.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -3.3664   -5.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -2.8234   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1907   -2.2384   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349    0.8700   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -1.4447    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -2.3023    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.4911    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.5334    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -1.5956    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -3.1839    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -3.4929   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -1.3860   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -2.7400   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -4.6402   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -0.3438   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    0.7150   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    0.1767   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.0026    3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    3.6920    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    3.2520    3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.2874    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    0.7201    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    2.1544    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    2.4350    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    3.7521    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    2.7639    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.0341    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    4.5269    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    4.6037    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    5.1859    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    2.1685   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    0.4297   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    1.7321   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.2141    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.1002    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 35 36  2  0
 38  8  1  0
 28 65  1  6
 28 27  1  0
 33 72  1  6
 27 22  1  0
 29 30  1  1
 22  9  1  0
  8 45  1  6
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  9 11  1  0
 20 21  1  6
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 29 31  1  0
  5  6  1  0
  9 10  1  1
 20 11  1  0
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 33 32  1  0
  4  2  1  0
 32 29  1  0
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 29 28  1  0
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  5 42  1  1
  6 43  1  6
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 25 60  1  0
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 25 62  1  0
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      -1.406  -2.772  -4.907  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.788  -2.681  -3.547  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.292  -3.163  -3.236  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.585  -1.969  -2.710  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.155  -1.832  -1.328  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.048  -0.844  -1.243  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.271  -1.572  -1.328  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.069   0.074   0.009  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.573  -0.569   1.310  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.245  -1.761   1.865  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.950  -1.141   0.957  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.889  -1.582   1.813  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.021  -2.260   1.109  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.385  -2.568  -0.258  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.371  -2.865  -1.348  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.610  -2.222  -1.641  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.142  -2.867  -2.733  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.325  -3.872  -3.131  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.265  -3.874  -2.287  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.374  -1.391  -0.488  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.082  -0.147  -1.079  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.688   0.508   2.462  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.746   1.436   2.103  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.471   1.959   3.128  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.541   2.856   2.586  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.285   1.743   4.316  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.604   1.340   2.672  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.031   1.931   1.338  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.108   3.009   1.236  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.321   2.868   2.156  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.508   4.407   1.444  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.547   2.927  -0.139  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.940   1.783  -0.800  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.030   1.058  -1.563  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.588   0.184  -0.483  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.699  -0.333  -0.529  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.617  -0.034   0.652  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.399   0.857   0.303  0.00  0.00           C+0
HETATM   39  H   UNK     0      -2.380  -3.264  -4.841  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.509  -1.771  -5.334  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.761  -3.366  -5.559  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.826  -2.823  -0.985  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.035  -0.195  -2.128  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.191  -2.238  -2.047  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.635   0.870  -0.268  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.171  -1.445   2.349  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.311  -2.302   2.641  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.491  -2.491   1.088  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.826  -1.533   2.893  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.889  -1.596   1.059  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.314  -3.184   1.618  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.798  -3.493  -0.118  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.061  -1.386  -1.125  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.046  -2.740  -3.312  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.525  -4.640  -2.477  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.473  -0.344  -2.082  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.421   0.715  -1.179  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.922   0.177  -0.454  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.942   0.003   3.403  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.086   3.692   2.050  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.135   3.252   3.414  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.201   2.287   1.925  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.393   0.720   3.109  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.404   2.154   3.378  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.133   2.435   0.944  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.965   3.752   2.077  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.027   2.764   3.204  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.969   2.034   1.880  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.111   4.527   2.458  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.702   4.604   0.728  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.259   5.186   1.269  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.162   2.168  -1.467  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.630   0.430  -2.362  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.802   1.732  -1.942  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.089   0.214   1.601  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.397  -1.100   0.664  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   20    6   42                                             
CONECT    6    8    5    7   43                                             
CONECT    7    6   44                                                       
CONECT    8   38   45    9    6                                             
CONECT    9   22    8   11   10                                             
CONECT   10    9   46   47   48                                             
CONECT   11    9   20   12                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50   51                                             
CONECT   14   20   15   13   52                                             
CONECT   15   14   16   19                                                  
CONECT   16   15   17   53                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15   55                                                  
CONECT   20   14   21    5   11                                             
CONECT   21   20   56   57   58                                             
CONECT   22   27    9   23   59                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   60   61   62                                             
CONECT   26   24                                                            
CONECT   27   28   22   63   64                                             
CONECT   28   65   27   29   38                                             
CONECT   29   30   31   32   28                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   69   70   71                                             
CONECT   32   33   29                                                       
CONECT   33   72   34   32   38                                             
CONECT   34   35   33   73   74                                             
CONECT   35   36   37   34                                                  
CONECT   36   35                                                            
CONECT   37   38   35   75   76                                             
CONECT   38    8   37   28   33                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -1.4063   -2.7717   -4.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -2.6812   -3.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.1635   -3.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.9688   -2.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -1.8323   -1.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0481   -0.8438   -1.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2713   -1.5717   -1.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    0.0741    0.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5727   -0.5685    1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -1.7610    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.1414    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -1.5824    1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -2.2603    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -2.5685   -0.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3710   -2.8652   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099   -2.2224   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.8667   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -3.8719   -3.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -3.8742   -2.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.3908   -0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0820   -0.1472   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.5076    2.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7457    1.4363    2.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.9586    3.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    2.8555    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.7426    4.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.3397    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.9309    1.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1085    3.0088    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.8675    2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    4.4069    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.9268   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    1.7827   -0.7995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0300    1.0578   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.1843   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -0.3329   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.0341    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.8567    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3798   -3.2635   -4.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7980   -3.4929   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -1.3860   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -2.7400   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9225    0.1767   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.0026    3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    3.6920    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    3.2520    3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.2874    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    0.7201    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    2.1544    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    2.4350    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    3.7521    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    2.7639    3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.0341    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    4.5269    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    4.6037    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    5.1859    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0887    0.2141    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.1002    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
7a,12a-Diacetoxy-11b-hydroxyneotecleanin	Generator
7Α,12α-diacetoxy-11β-hydroxyneotecleanin	Generator

Chemical Formula

C₃₀H₃₈O₈

Average Mass

526.6260 Da

Monoisotopic Mass

526.25667 Da

IUPAC Name

(1R,2R,6S,9R,11R,12R,16R,17S,18R,19R)-11-(acetyloxy)-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

Traditional Name

(1R,2R,6S,9R,11R,12R,16R,17S,18R,19R)-11-(acetyloxy)-16-(furan-3-yl)-19-hydroxy-8,8,12,17-tetramethyl-4-oxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C(=C([H])C([H])([H])[C@@]2([H])C2=C([H])OC([H])=C2[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(O[C@@]4([H])C([H])([H])C(=O)C([H])([H])[C@@]34[C@@]12[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O8/c1-15(31)36-22-12-21-27(3,4)38-23-11-18(33)13-30(21,23)25-24(34)26(37-16(2)32)28(5)19(17-9-10-35-14-17)7-8-20(28)29(22,25)6/h8-10,14,19,21-26,34H,7,11-13H2,1-6H3/t19-,21-,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1

InChI Key

BERMERYMXVSGPF-OXHPQZSKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Croton jatrophoides	JEOL database	Nihei, K., et al, J. Nat. Prod. 68, 244 (2005)
Turraea wakefieldii	LOTUS Database	35616633

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	3.82	ALOGPS
logP	1.95	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.95 m³·mol⁻¹	ChemAxon
Polarizability	55.8 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

9192031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11016846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nihei, K., et al. (2005). Nihei, K., et al, J. Nat. Prod. 68, 244 (2005). J. Nat. Prod..

Showing NP-Card for zumsenol (NP0027994)

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