NP-MRD: Showing NP-Card for cochinchinoid I (NP0043539)

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Record Information

Version

1.0

Created at

2021-06-21 00:55:14 UTC

Updated at

2021-06-30 00:19:16 UTC

NP-MRD ID

NP0043539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cochinchinoid I

Provided By

JEOL Database JEOL Logo

Description

cochinchinoid I is found in Walsura cochinchinensis. It was first documented in 2013 (Han, M. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102553D          

 82 86  0  0  0  0            999 V2000
    1.5898    4.3403    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    3.7843    1.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4727    2.2536    1.9207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5397    1.7157    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.7806    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    2.2349    3.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.7606    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.2015    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.5898    4.3403    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    3.7843    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.2536    1.9207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5397    1.7157    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.7806    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    2.2349    3.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.7606    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.2015    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4697   -2.1391   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.4390   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.6570   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.8196   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    0.1114   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    2.6458    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    1.5958   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.7762   -5.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.3920   -7.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    4.2811   -3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.1437    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.1224    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.3474    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
  3  2  1  0
 20 21  1  0
 39 29  1  0
 27 22  1  0
 22 21  1  0
 27 29  1  0
 24 26  2  0
  2  1  1  0
 16 17  2  0
 14 11  1  0
 29 30  2  0
 30 31  1  0
 31 33  1  0
 33 27  1  0
 11 10  1  0
 33 34  1  0
 34 38  2  0
 18 17  1  0
 18 10  1  0
  5  6  2  0
 24 25  1  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
  3  4  1  0
 31 32  2  0
  5  3  1  0
 11 12  1  1
 18 20  1  0
 18 19  1  1
 10  9  1  0
 39 40  1  1
 14 15  2  0
  9  8  1  0
 20 65  1  6
  8  7  1  0
  8 39  1  0
 27 28  1  1
 20 39  1  0
 10 53  1  6
  5  7  1  0
 11 13  1  0
 23 24  1  0
 33 76  1  6
 22 23  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
  3 46  1  6
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 16 60  1  0
 17 61  1  0
  9 51  1  0
  9 52  1  0
  8 50  1  1
 22 68  1  6
 21 66  1  0
 21 67  1  0
 30 75  1  0
 38 79  1  0
 36 78  1  0
 35 77  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
M  END


  Mrv1652306212102553D          

 82 86  0  0  0  0            999 V2000
    1.5898    4.3403    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    3.7843    1.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4727    2.2536    1.9207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5397    1.7157    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.7806    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    2.2349    3.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.7606    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.2015    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3926   -0.9595    2.9406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4126   -2.1124    2.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9585   -3.1755    3.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540   -2.5010    4.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -3.8781    4.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491   -4.2519    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -5.0109    3.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -4.4305    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -3.7423    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -2.6909    1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6352   -3.4337    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -1.4730    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8688   -1.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4778   -0.7133   -2.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9266   -0.7254   -2.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.5663   -3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -1.4599   -3.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -2.3017   -4.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    0.6801   -1.8674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5473    0.8219   -2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.9114   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    2.1801   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    2.8609   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    4.0658   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    1.8528   -2.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1965    2.3340   -3.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.6927   -5.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.4660   -6.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.5443   -5.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    3.4672   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.2455    0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7983   -0.5659    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.4262    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    3.9088   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    4.1334    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    4.2354    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    4.0994    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.8402    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    2.1090    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.9899    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    0.6229    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.9611    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.5589    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -1.3174    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.6383    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.9607    3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.7977    4.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -3.2385    4.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -4.5735    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -3.1629    4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -4.4836    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -5.1931    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -4.0058   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -4.4995    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -3.4029    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -3.0362    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.1156   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -2.3260   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.6430   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.8907   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -1.7454   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -2.1391   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.4390   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.6570   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.8196   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    0.1114   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    2.6458    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    1.5958   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.7762   -5.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.3920   -7.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    4.2811   -3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.1437    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.1224    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.3474    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 20 21  1  0  0  0  0
 39 29  1  0  0  0  0
 27 22  1  0  0  0  0
 22 21  1  0  0  0  0
 27 29  1  0  0  0  0
 24 26  2  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
 14 11  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 27  1  0  0  0  0
 11 10  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  2  0  0  0  0
 18 17  1  0  0  0  0
 18 10  1  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  2  0  0  0  0
 35 34  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  2  0  0  0  0
  5  3  1  0  0  0  0
 11 12  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  1  1  0  0  0
 10  9  1  0  0  0  0
 39 40  1  1  0  0  0
 14 15  2  0  0  0  0
  9  8  1  0  0  0  0
 20 65  1  6  0  0  0
  8  7  1  0  0  0  0
  8 39  1  0  0  0  0
 27 28  1  1  0  0  0
 20 39  1  0  0  0  0
 10 53  1  6  0  0  0
  5  7  1  0  0  0  0
 11 13  1  0  0  0  0
 23 24  1  0  0  0  0
 33 76  1  6  0  0  0
 22 23  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
  3 46  1  6  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  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
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  8 50  1  1  0  0  0
 22 68  1  6  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 30 75  1  0  0  0  0
 38 79  1  0  0  0  0
 36 78  1  0  0  0  0
 35 77  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O7/c1-9-18(2)29(37)40-26-15-22-30(4,5)25(36)10-12-31(22,6)23-16-27(39-19(3)34)33(8)24(32(23,26)7)14-21(35)28(33)20-11-13-38-17-20/h10-14,17-18,22-23,26-28H,9,15-16H2,1-8H3/t18-,22+,23-,26-,27-,28-,31+,32-,33+/m1/s1

> <INCHI_KEY>
IHVKPVYCYNOJIL-NMPUIAFZSA-N

> <FORMULA>
C33H42O7

> <MOLECULAR_WEIGHT>
550.692

> <EXACT_MASS>
550.293053692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99010197341096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,9R,10R,14R,15S,16R)-16-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.739643077666668

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.493357765886397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.876991895633568

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
150.51889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9R,10R,14R,15S,16R)-16-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.5898    4.3403    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    3.7843    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.2536    1.9207 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5397    1.7157    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    1.7806    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213    2.2349    3.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    0.7606    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.2015    1.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3926   -0.9595    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -2.1124    2.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9585   -3.1755    3.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540   -2.5010    4.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -3.8781    4.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491   -4.2519    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -5.0109    3.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -4.4305    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -3.7423    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -2.6909    1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6352   -3.4337    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5473    0.8219   -2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1965    2.3340   -3.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.6927   -5.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.4660   -6.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3098   -0.2455    0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7983   -0.5659    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.4262    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108    3.9088   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    4.1334    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    4.2354    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    4.0994    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.8402    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    2.1090    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.9899    2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    0.6229    2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.9611    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.5589    3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -1.3174    3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.6383    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -1.9607    3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.7977    4.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -3.2385    4.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -4.5735    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -3.1629    4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -4.4836    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -5.1931    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -4.0058   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -4.4995    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -3.4029    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -3.0362    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.1156   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -2.3260   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.6430   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.8907   -3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -1.7454   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -2.1391   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.4390   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.6570   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.8196   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    0.1114   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    2.6458    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    1.5958   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.7762   -5.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.3920   -7.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    4.2811   -3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -1.1437    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -1.1224    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    0.3474    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
  3  2  1  0
 20 21  1  0
 39 29  1  0
 27 22  1  0
 22 21  1  0
 27 29  1  0
 24 26  2  0
  2  1  1  0
 16 17  2  0
 14 11  1  0
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 31 33  1  0
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 11 10  1  0
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 38 37  1  0
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 35 34  1  0
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 31 32  2  0
  5  3  1  0
 11 12  1  1
 18 20  1  0
 18 19  1  1
 10  9  1  0
 39 40  1  1
 14 15  2  0
  9  8  1  0
 20 65  1  6
  8  7  1  0
  8 39  1  0
 27 28  1  1
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  5  7  1  0
 11 13  1  0
 23 24  1  0
 33 76  1  6
 22 23  1  0
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  3 46  1  6
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 16 60  1  0
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  9 51  1  0
  9 52  1  0
  8 50  1  1
 22 68  1  6
 21 66  1  0
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 30 75  1  0
 38 79  1  0
 36 78  1  0
 35 77  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 40 80  1  0
 40 81  1  0
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 28 72  1  0
 28 73  1  0
 28 74  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.590   4.340   0.766  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.525   3.784   1.832  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.473   2.254   1.921  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.540   1.716   2.869  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.117   1.781   2.410  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.521   2.235   3.376  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.673   0.761   1.626  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.625   0.202   1.955  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.393  -0.960   2.941  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413  -2.112   2.300  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.959  -3.176   3.312  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.954  -2.501   4.289  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.114  -3.878   4.156  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.749  -4.252   2.553  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.543  -5.011   3.108  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.529  -4.431   1.097  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.600  -3.742   0.421  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.319  -2.691   1.030  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.635  -3.434   1.348  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.527  -1.473   0.027  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.996  -1.869  -1.407  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.478  -0.713  -2.316  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.927  -0.725  -2.335  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.516  -1.566  -3.229  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.006  -1.460  -3.125  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.925  -2.302  -4.005  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.982   0.680  -1.867  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.547   0.822  -2.091  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.321   0.911  -0.394  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.679   2.180  -0.136  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.787   2.861  -1.437  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.967   4.066  -1.520  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.749   1.853  -2.563  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.196   2.334  -3.867  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.349   1.693  -5.134  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.678   2.466  -6.051  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.126   3.544  -5.444  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.450   3.467  -4.129  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.310  -0.246   0.622  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.798  -0.566   0.915  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.707   5.426   0.693  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.811   3.909  -0.216  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.543   4.133   1.006  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.271   4.235   2.799  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.548   4.099   1.592  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.654   1.840   0.920  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.407   2.109   3.883  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.542   1.990   2.525  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.490   0.623   2.931  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.248   0.961   2.445  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.161  -0.559   3.796  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.346  -1.317   3.338  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.329  -1.638   1.908  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.738  -1.961   3.746  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.456  -1.798   4.963  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.458  -3.239   4.925  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.719  -4.574   3.572  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.780  -3.163   4.648  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.349  -4.484   4.946  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.136  -5.193   0.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.462  -4.006  -0.626  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.473  -4.500   1.549  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.345  -3.403   0.518  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.144  -3.036   2.227  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.499  -1.116  -0.125  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.138  -2.326  -1.916  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.767  -2.643  -1.358  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.119  -0.891  -3.338  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.328  -1.745  -2.120  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.470  -2.139  -3.846  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.321  -0.439  -3.355  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.809   0.657  -3.142  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.905   1.820  -1.809  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.145   0.111  -1.520  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.966   2.646   0.792  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.804   1.596  -2.733  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.880   0.776  -5.353  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.510   2.392  -7.117  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.085   4.281  -3.515  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.938  -1.144   1.828  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.273  -1.122   0.103  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.387   0.347   1.064  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44   45                                             
CONECT    3    2    4    5   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    6    3    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   39   50                                             
CONECT    9   10    8   51   52                                             
CONECT   10   11   18    9   53                                             
CONECT   11   14   10   12   13                                             
CONECT   12   11   54   55   56                                             
CONECT   13   11   57   58   59                                             
CONECT   14   16   11   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   60                                                  
CONECT   17   16   18   61                                                  
CONECT   18   17   10   20   19                                             
CONECT   19   18   62   63   64                                             
CONECT   20   21   18   65   39                                             
CONECT   21   20   22   66   67                                             
CONECT   22   27   21   23   68                                             
CONECT   23   24   22                                                       
CONECT   24   26   25   23                                                  
CONECT   25   24   69   70   71                                             
CONECT   26   24                                                            
CONECT   27   22   29   33   28                                             
CONECT   28   27   72   73   74                                             
CONECT   29   39   27   30                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34   76                                             
CONECT   34   33   38   35                                                  
CONECT   35   36   34   77                                                  
CONECT   36   37   35   78                                                  
CONECT   37   38   36                                                       
CONECT   38   34   37   79                                                  
CONECT   39   29   40    8   20                                             
CONECT   40   39   80   81   82                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    1.5898    4.3403    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₇

Average Mass

550.6920 Da

Monoisotopic Mass

550.29305 Da

IUPAC Name

(1R,2R,7R,9R,10R,14R,15S,16R)-16-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate

Traditional Name

(1R,2R,7R,9R,10R,14R,15S,16R)-16-(acetyloxy)-14-(furan-3-yl)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O7/c1-9-18(2)29(37)40-26-15-22-30(4,5)25(36)10-12-31(22,6)23-16-27(39-19(3)34)33(8)24(32(23,26)7)14-21(35)28(33)20-11-13-38-17-20/h10-14,17-18,22-23,26-28H,9,15-16H2,1-8H3/t18-,22+,23-,26-,27-,28-,31+,32-,33+/m1/s1

InChI Key

IHVKPVYCYNOJIL-NMPUIAFZSA-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
Walsura cochinchinensis	JEOL database	Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013)

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	5.24	ALOGPS
logP	5.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	99.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.52 m³·mol⁻¹	ChemAxon
Polarizability	59.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Han, M. -L., et al. (2013). Han, M. -L., et al, J. Nat. Prod. 76, 1319 (2013). J. Nat. Prod..

Showing NP-Card for cochinchinoid I (NP0043539)

MOL for NP0043539 (cochinchinoid I)

3D MOL for NP0043539 (cochinchinoid I)

3D SDF for NP0043539 (cochinchinoid I)

3D-SDF for NP0043539 (cochinchinoid I)

PDB for NP0043539 (cochinchinoid I)

3D PDB for NP0043539 (cochinchinoid I)

SMILES for NP0043539 (cochinchinoid I)

INCHI for NP0043539 (cochinchinoid I)

Structure for NP0043539 (cochinchinoid I)

3D Structure for NP0043539 (cochinchinoid I)