NP-MRD: Showing NP-Card for Cordianone (NP0025890)

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Record Information

Version

2.0

Created at

2021-06-19 17:53:50 UTC

Updated at

2021-06-29 23:51:06 UTC

NP-MRD ID

NP0025890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cordianone

Provided By

JEOL Database JEOL Logo

Description

Cordianone is found in Cordia multispicata and Varronia multispicata. Cordianone was first documented in 2001 (Kuroyanagi, M., et al.). Based on a literature review very few articles have been published on Cordianone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

 88 92  0  0  0  0            999 V2000
    3.4221    5.8190   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.4221    5.8190   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5683   -1.3819    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -1.7361    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.2321    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.1675   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    1.0674    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.4259    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.7542    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.6102    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.0406    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.6708    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    1.8970   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    2.6092   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6825   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.3170   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -1.6596    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -3.7482   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.8617   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -3.0020   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.4187   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -3.5555   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -2.7471    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111   -2.4961   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.1305    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.5063    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.0111   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    1.0253   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
 33 31  1  0
 24 21  1  0
 33 34  1  0
 15 17  1  0
 15 24  1  0
 19 20  2  0
 14 13  1  0
 28  9  1  0
  6  5  1  6
 21 22  1  1
 11 12  2  0
 21 23  1  0
 11  9  1  0
 12 13  1  0
 18 19  1  0
 18 17  1  0
 15 16  1  6
 30 11  1  0
  9 10  1  1
  9  8  1  0
  8  7  1  0
  7  6  1  0
 30  6  1  0
 19 21  1  0
 35 36  1  0
 15 14  1  0
 37 38  1  0
 24 25  1  0
 31 32  1  0
 25 27  1  0
 28 29  1  6
 27 28  1  0
  5  4  1  0
 14 28  1  0
 25 26  1  0
 30 31  1  0
  4  2  1  0
  6 37  1  0
  2  1  1  0
 37 35  1  0
  2  3  2  0
 18 60  1  0
 18 61  1  0
 17 58  1  0
 17 59  1  0
 24 68  1  1
 25 69  1  1
 27 71  1  0
 27 72  1  0
 14 54  1  1
 12 51  1  0
 13 52  1  0
 13 53  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
  8 46  1  0
  8 47  1  0
  7 44  1  0
  7 45  1  0
 30 76  1  6
 37 87  1  1
 35 85  1  1
 33 81  1  6
 31 77  1  1
 34 82  1  0
 34 83  1  0
 34 84  1  0
  5 42  1  0
  5 43  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 36 86  1  0
 38 88  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 26 70  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END


  Mrv1652306192119533D          

 88 92  0  0  0  0            999 V2000
    3.4221    5.8190   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    4.5657   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    4.5399   -2.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    3.4813   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.2156   -1.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4282    1.0532   -0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174    1.2347    0.7031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3868    1.2624    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6620    0.0491    0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7878   -1.1460    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.3984   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -0.8529   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.0224   -2.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5571   -0.7982   -0.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1519   -0.8690   -1.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7366    0.0714   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -2.3243   -1.4435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0305   -2.6301   -1.3364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5590   -2.3254    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -3.1477    0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466   -0.9447    0.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5458   -1.0328    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371    0.0738    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6414    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2211    0.6790    1.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7182    1.8195    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.7047    1.1483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9161    0.4196   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9959    1.7114   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.3099   -1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6505   -1.5645   -0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1737   -2.8619   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -1.4292   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9245   -2.6221   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -0.1151   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0660    0.0664   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    1.0999   -0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4580    1.1751   -2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    6.6838   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    5.9122   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    5.8023   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.1167   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.2166   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    0.4413    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    2.1696    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    2.2112    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.3257    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.2845    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -2.0979    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.0004    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -1.1376   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.0360   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8690   -1.7361    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.2321    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5849    0.7542    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4406   -0.0406    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.6708    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    1.8970   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3315    1.6825   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.3170   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -1.6596    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -3.7482   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.8617   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -3.0020   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.4187   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -3.5555   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -2.7471    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111   -2.4961   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.1305    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.5063    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.0111   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    1.0253   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0  0  0  0
 33 31  1  0  0  0  0
 24 21  1  0  0  0  0
 33 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 19 20  2  0  0  0  0
 14 13  1  0  0  0  0
 28  9  1  0  0  0  0
  6  5  1  6  0  0  0
 21 22  1  1  0  0  0
 11 12  2  0  0  0  0
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 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
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 30 11  1  0  0  0  0
  9 10  1  1  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 30  6  1  0  0  0  0
 19 21  1  0  0  0  0
 35 36  1  0  0  0  0
 15 14  1  0  0  0  0
 37 38  1  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  6  0  0  0
 27 28  1  0  0  0  0
  5  4  1  0  0  0  0
 14 28  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
  4  2  1  0  0  0  0
  6 37  1  0  0  0  0
  2  1  1  0  0  0  0
 37 35  1  0  0  0  0
  2  3  2  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 24 68  1  1  0  0  0
 25 69  1  1  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 14 54  1  1  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  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
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 30 76  1  6  0  0  0
 37 87  1  1  0  0  0
 35 85  1  1  0  0  0
 33 81  1  6  0  0  0
 31 77  1  1  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 36 86  1  0  0  0  0
 38 88  1  0  0  0  0
 32 78  1  0  0  0  0
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 32 80  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 26 70  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
M  END
> <DATABASE_ID>
NP0025890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C3[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
VOBAGMPXXJJXJW-RSIPRWAKSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.83561108480198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,3R,4S,4aR,6aS,6bR,8R,8aR,12aR,12bR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl acetate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.5774690289999995

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.629921681047396

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.464391688608412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8508815164386148

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
146.4772

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3R,4S,4aR,6aS,6bR,8R,8aR,12aR,12bR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.4221    5.8190   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    4.5657   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    4.5399   -2.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    3.4813   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    2.2156   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.0532   -0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9174    1.2347    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    1.2624    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    0.0491    0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7878   -1.1460    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -0.3984   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -0.8529   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.0224   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.7982   -0.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1519   -0.8690   -1.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7366    0.0714   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424   -2.3243   -1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0305   -2.6301   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -2.3254    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -3.1477    0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466   -0.9447    0.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5458   -1.0328    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371    0.0738    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.6414    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2211    0.6790    1.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7182    1.8195    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.7047    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    0.4196   -0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9959    1.7114   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.3099   -1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6505   -1.5645   -0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1737   -2.8619   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -1.4292   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9245   -2.6221   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -0.1151   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0660    0.0664   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    1.0999   -0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4580    1.1751   -2.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    6.6838   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    5.9122   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    5.8023   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.1167   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.2166   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    0.4413    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    2.1696    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    2.2112    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.3257    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.2845    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -2.0979    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.0004    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -1.1376   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.0360   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -0.3321   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -1.6780   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    0.0286   -3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    1.1144   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -0.2023   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -2.5244   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -3.0416   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -2.0846   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -3.6972   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.0606    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -1.3819    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -1.7361    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.2321    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.1675   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    1.0674    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.4259    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.7542    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.6102    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.0406    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.6708    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911    1.8970   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    2.6092   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6825   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.3170   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -1.6596    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -3.7482   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -2.8617   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -3.0020   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.4187   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -3.5555   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -2.7471    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111   -2.4961   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.1305    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.5063    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.0111   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    1.0253   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
 33 31  1  0
 24 21  1  0
 33 34  1  0
 15 17  1  0
 15 24  1  0
 19 20  2  0
 14 13  1  0
 28  9  1  0
  6  5  1  6
 21 22  1  1
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 21 23  1  0
 11  9  1  0
 12 13  1  0
 18 19  1  0
 18 17  1  0
 15 16  1  6
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  9 10  1  1
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  8  7  1  0
  7  6  1  0
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 19 21  1  0
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 15 14  1  0
 37 38  1  0
 24 25  1  0
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 28 29  1  6
 27 28  1  0
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 14 28  1  0
 25 26  1  0
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  4  2  1  0
  6 37  1  0
  2  1  1  0
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  2  3  2  0
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 32 78  1  0
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  1 41  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       3.422   5.819  -1.189  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.880   4.566  -1.805  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.131   4.540  -2.771  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.336   3.481  -1.121  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.912   2.216  -1.659  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.428   1.053  -0.751  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.917   1.235   0.703  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.387   1.262   0.795  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.662   0.049   0.132  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.788  -1.146   1.127  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.370  -0.398  -1.171  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.662  -0.853  -2.225  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.828  -1.022  -2.285  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.557  -0.798  -0.939  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.152  -0.869  -1.026  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.737   0.071  -2.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.542  -2.324  -1.444  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.030  -2.630  -1.336  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.559  -2.325   0.043  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.280  -3.148   0.613  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.247  -0.945   0.647  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.546  -1.033   2.168  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.237   0.074   0.068  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.719  -0.641   0.429  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.221   0.679   1.062  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.718   1.819   0.389  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.690   0.705   1.148  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.916   0.420  -0.173  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.996   1.711  -1.044  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.908  -0.310  -1.299  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.651  -1.565  -0.705  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.174  -2.862  -1.384  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.198  -1.429  -0.784  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.925  -2.622  -0.138  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.652  -0.115  -0.119  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.066   0.066  -0.299  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.977   1.100  -0.770  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.458   1.175  -2.124  0.00  0.00           O+0
HETATM   39  H   UNK     0       3.075   6.684  -1.762  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.062   5.912  -0.162  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.515   5.802  -1.214  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.297   2.117  -2.682  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.823   2.217  -1.729  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.298   0.441   1.354  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.307   2.170   1.126  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.063   2.211   0.364  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.105   1.326   1.854  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.813  -1.285   1.474  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.475  -2.098   0.687  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.222  -1.000   2.049  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.183  -1.138  -3.139  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.032  -2.036  -2.647  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.184  -0.332  -3.054  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.307  -1.678  -0.331  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.173   0.029  -3.041  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.791   1.114  -1.807  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.750  -0.202  -2.400  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.226  -2.524  -2.474  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.004  -3.042  -0.809  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.629  -2.085  -2.071  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.185  -3.697  -1.536  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.456  -0.061   2.662  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.568  -1.382   2.358  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.869  -1.736   2.667  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.269  -0.232   0.283  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.181   0.168  -1.015  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.105   1.067   0.505  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.223  -1.426   1.028  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.585   0.754   2.091  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.355   2.610   0.824  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.441  -0.041   1.905  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.369   1.671   1.558  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.991   1.897  -1.437  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.746   2.609  -0.470  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.332   1.683  -1.910  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.151  -0.317  -2.373  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.410  -1.660   0.356  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.624  -3.748  -0.929  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.421  -2.862  -2.450  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.094  -3.002  -1.280  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.502  -1.419  -1.839  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.720  -3.555  -0.669  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.624  -2.747   0.908  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.011  -2.496  -0.166  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.453  -0.131   0.958  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.520  -0.506   0.344  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.338   2.011  -0.277  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.424   1.025  -2.049  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    6    4   42   43                                             
CONECT    6    5    7   30   37                                             
CONECT    7    8    6   44   45                                             
CONECT    8    9    7   46   47                                             
CONECT    9   28   11   10    8                                             
CONECT   10    9   48   49   50                                             
CONECT   11   12    9   30                                                  
CONECT   12   11   13   51                                                  
CONECT   13   14   12   52   53                                             
CONECT   14   13   15   28   54                                             
CONECT   15   17   24   16   14                                             
CONECT   16   15   55   56   57                                             
CONECT   17   15   18   58   59                                             
CONECT   18   19   17   60   61                                             
CONECT   19   20   18   21                                                  
CONECT   20   19                                                            
CONECT   21   24   22   23   19                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   65   66   67                                             
CONECT   24   21   15   25   68                                             
CONECT   25   24   27   26   69                                             
CONECT   26   25   70                                                       
CONECT   27   25   28   71   72                                             
CONECT   28    9   29   27   14                                             
CONECT   29   28   73   74   75                                             
CONECT   30   11    6   31   76                                             
CONECT   31   33   32   30   77                                             
CONECT   32   31   78   79   80                                             
CONECT   33   35   31   34   81                                             
CONECT   34   33   82   83   84                                             
CONECT   35   33   36   37   85                                             
CONECT   36   35   86                                                       
CONECT   37   38    6   35   87                                             
CONECT   38   37   88                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
    3.4221    5.8190   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    4.5657   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3698   -0.3984   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2692   -0.2321    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 46  1  0
  8 47  1  0
  7 44  1  0
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 37 87  1  1
 35 85  1  1
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 34 82  1  0
 34 83  1  0
 34 84  1  0
  5 42  1  0
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 36 86  1  0
 38 88  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 29 73  1  0
 29 74  1  0
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 26 70  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

[(1R,2S,3R,4S,4aR,6aS,6bR,8R,8aR,12aR,12bR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl acetate

Traditional Name

[(1R,2S,3R,4S,4aR,6aS,6bR,8R,8aR,12aR,12bR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C3[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C32H50O6/c1-17-18(2)25(36)27(37)32(16-38-19(3)33)14-13-30(7)20(24(17)32)9-10-22-29(6)12-11-23(35)28(4,5)26(29)21(34)15-31(22,30)8/h9,17-18,21-22,24-27,34,36-37H,10-16H2,1-8H3/t17-,18-,21+,22+,24-,25+,26-,27+,29+,30+,31+,32-/m0/s1

InChI Key

VOBAGMPXXJJXJW-RSIPRWAKSA-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
Cordia multispicata	JEOL database	Kuroyanagi, M., et al, Chem. Pharm. Bull. 49, 954 (2001)
Varronia multispicata	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	4.44	ALOGPS
logP	3.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.48 m³·mol⁻¹	ChemAxon
Polarizability	60.84 Å³	ChemAxon
Number of Rings	5	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

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

15508092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuroyanagi, M., et al. (2001). Kuroyanagi, M., et al, Chem. Pharm. Bull. 49, 954 (2001). Chem. Pharm. Bull..

Showing NP-Card for Cordianone (NP0025890)

MOL for NP0025890 (Cordianone)

3D MOL for NP0025890 (Cordianone)

3D SDF for NP0025890 (Cordianone)

3D-SDF for NP0025890 (Cordianone)

PDB for NP0025890 (Cordianone)

3D PDB for NP0025890 (Cordianone)

SMILES for NP0025890 (Cordianone)

INCHI for NP0025890 (Cordianone)

Structure for NP0025890 (Cordianone)

3D Structure for NP0025890 (Cordianone)