NP-MRD: Showing NP-Card for 3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide. (NP0043087)

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Record Information

Version

1.0

Created at

2021-06-21 00:35:15 UTC

Updated at

2021-06-30 00:18:34 UTC

NP-MRD ID

NP0043087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3109468 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide. is found in Dysoxylum binecteriferum. It was first documented in 2014 (Yan, H.-J., et al.). Based on a literature review very few articles have been published on CHEMBL3109468.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102353D          

 72 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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  9 45  1  0
 28 68  1  0
 28 69  1  0
 27 66  1  0
 27 67  1  0
 17 57  1  0
 17 58  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
  5 38  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
M  END


  Mrv1652306212102353D          

 72 76  0  0  0  0            999 V2000
   -1.0214    2.2572   -4.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.9861   -3.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4797    0.2924   -4.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.0648   -3.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0610    0.8231   -2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.1195   -2.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3978   -0.6874   -1.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1149    0.1979   -0.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0980   -0.7174   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.3895   -1.9388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8771    2.4036   -1.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9410    3.0141   -0.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0721    1.9764    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    1.3971    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.8462    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0361   -0.1667    1.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1432    0.4986    3.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9334    1.5631    3.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9819    2.3535    4.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5992    1.6314    5.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5361    2.5145    7.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.1086    5.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -0.2100    5.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.6402    6.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.7891    6.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.4436    6.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    3.6636    4.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8989    3.6382    2.6764 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8280    2.6537    2.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340    3.4246    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.9084   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    2.8482   -4.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    1.9885   -5.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.8845   -4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.7043   -3.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.1626   -5.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.3078   -4.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.2335   -3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -1.8340   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6596   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.5951   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.1443   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.2039   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.5811   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -1.1458   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    1.9457   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.9565   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    3.2363   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    3.6026   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.7316   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.5592    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    2.1575    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    1.0425   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.3572    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.7850    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.8545    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    0.9274    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.2808    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    1.0538    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5996    4.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.9642    7.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    3.4115    6.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    2.8262    7.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.7219    5.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.8801    5.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    4.5279    4.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    3.7776    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    3.2934    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.6392    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    4.3132    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    3.7982    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.8208    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
  2 10  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  6  0  0  0
  8  9  1  6  0  0  0
 18 29  1  0  0  0  0
 26 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  2  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 19  1  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 22 20  1  0  0  0  0
 20 26  1  0  0  0  0
 19 20  1  0  0  0  0
 15 13  1  0  0  0  0
 20 21  1  1  0  0  0
 15 16  1  0  0  0  0
 18 59  1  6  0  0  0
 13 29  1  0  0  0  0
 10 46  1  1  0  0  0
 17 16  1  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
 29 30  1  6  0  0  0
  8 15  1  0  0  0  0
 19 60  1  1  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
 12 13  1  0  0  0  0
 15 54  1  1  0  0  0
  6  4  1  0  0  0  0
 24 25  2  0  0  0  0
 23 65  1  0  0  0  0
 22 64  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  4 37  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
  5 38  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]2(OC(=O)C([H])=C2[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-21,28H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1

> <INCHI_KEY>
UNSQIEVGNLJREE-HUOCPXEISA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.5306775136569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1R,2R,5R,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.801419299666668

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351213940838894

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
120.1553

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1R,2R,5R,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-methylfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -1.0214    2.2572   -4.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.9861   -3.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4797    0.2924   -4.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.0648   -3.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0610    0.8231   -2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.1195   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.6874   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    0.1979   -0.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0980   -0.7174   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.3895   -1.9388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8771    2.4036   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    3.0141   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.9764    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    1.3971    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.8462    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0361   -0.1667    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.4986    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.5631    3.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9819    2.3535    4.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5992    1.6314    5.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5361    2.5145    7.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.1086    5.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -0.2100    5.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.6402    6.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.7891    6.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.4436    6.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    3.6636    4.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    3.6382    2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    2.6537    2.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340    3.4246    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.9084   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4001    0.8845   -4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.7043   -3.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.1626   -5.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.3078   -4.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.2335   -3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -1.8340   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6596   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.5951   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.1443   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.2039   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.5811   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -1.1458   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    1.9457   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.9565   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    3.2363   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    3.6026   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.7316   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.5592    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    2.1575    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    1.0425   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.3572    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.7850    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.8545    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    0.9274    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.2808    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    1.0538    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5996    4.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.9642    7.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    3.4115    6.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    2.8262    7.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.7219    5.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.8801    5.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    4.5279    4.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    3.7776    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    3.2934    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.6392    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    4.3132    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    3.7982    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.8208    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  4  2  1  0
  2 10  1  0
  8  7  1  0
  2  1  1  6
  8  9  1  6
 18 29  1  0
 26 24  1  0
 24 23  1  0
 23 22  2  0
 29 28  1  0
 28 27  1  0
 27 19  1  0
 19 18  1  0
 17 18  1  0
 22 20  1  0
 20 26  1  0
 19 20  1  0
 15 13  1  0
 20 21  1  1
 15 16  1  0
 18 59  1  6
 13 29  1  0
 10 46  1  1
 17 16  1  0
  4  5  1  0
  8 10  1  0
 29 30  1  6
  8 15  1  0
 19 60  1  1
 10 11  1  0
  2  3  1  0
 11 12  1  0
 13 14  1  1
 12 13  1  0
 15 54  1  1
  6  4  1  0
 24 25  2  0
 23 65  1  0
 22 64  1  0
 16 55  1  0
 16 56  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
  6 39  1  0
  6 40  1  0
  4 37  1  6
  7 41  1  0
  7 42  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 28 68  1  0
 28 69  1  0
 27 66  1  0
 27 67  1  0
 17 57  1  0
 17 58  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
  5 38  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 14 51  1  0
 14 52  1  0
 14 53  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      -1.021   2.257  -4.230  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.661   0.986  -3.412  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.480   0.292  -4.182  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.916   0.065  -3.379  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.061   0.823  -2.974  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.774  -1.119  -2.426  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.398  -0.687  -1.004  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.115   0.198  -0.916  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.098  -0.717  -1.208  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.281   1.389  -1.939  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.877   2.404  -1.823  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.941   3.014  -0.416  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.072   1.976   0.730  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.514   1.397   0.642  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.029   0.846   0.536  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.036  -0.167   1.714  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.143   0.499   3.097  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.933   1.563   3.267  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.982   2.353   4.596  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.599   1.631   5.823  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.536   2.515   7.076  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.979   1.109   5.622  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.024  -0.210   5.792  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.666  -0.640   6.114  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.335  -1.789   6.339  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.842   0.444   6.109  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.717   3.664   4.206  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.899   3.638   2.676  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.828   2.654   2.162  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.534   3.425   2.218  0.00  0.00           C+0
HETATM   31  H   UNK     0      -1.715   2.908  -3.687  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.133   2.848  -4.477  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.496   1.988  -5.182  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.400   0.885  -4.159  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.710  -0.704  -3.806  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.209   0.163  -5.237  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.129  -0.308  -4.389  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.833   0.234  -3.013  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.044  -1.834  -2.819  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.727  -1.660  -2.370  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.276  -1.595  -0.401  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.249  -0.144  -0.574  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.901  -0.204  -1.739  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.837  -1.581  -1.825  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.524  -1.146  -0.298  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.164   1.946  -1.583  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.835   1.956  -2.099  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.728   3.236  -2.518  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.026   3.603  -0.299  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.770   3.732  -0.372  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.684   0.559   1.321  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.271   2.158   0.851  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.770   1.042  -0.354  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.996   1.357   0.624  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.867  -0.785   1.698  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.883  -0.855   1.621  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.143   0.927   3.227  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.044  -0.281   3.858  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.899   1.054   3.176  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.053   2.600   4.870  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.865   1.964   7.966  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.157   3.412   6.986  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.504   2.826   7.276  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.835   1.722   5.379  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.861  -0.880   5.722  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.113   4.528   4.505  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.692   3.778   4.690  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.916   3.293   2.477  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.807   4.639   2.242  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.512   4.313   1.579  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.772   3.798   3.219  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.392   2.821   1.919  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4   10    1    3                                             
CONECT    3    2   34   35   36                                             
CONECT    4    2    5    6   37                                             
CONECT    5    4   38                                                       
CONECT    6    7    4   39   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   10   15                                             
CONECT    9    8   43   44   45                                             
CONECT   10    2   46    8   11                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   15   29   14   12                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   16    8   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   18   16   57   58                                             
CONECT   18   29   19   17   59                                             
CONECT   19   27   18   20   60                                             
CONECT   20   22   26   19   21                                             
CONECT   21   20   61   62   63                                             
CONECT   22   23   20   64                                                  
CONECT   23   24   22   65                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   24   20                                                       
CONECT   27   28   19   66   67                                             
CONECT   28   29   27   68   69                                             
CONECT   29   18   28   13   30                                             
CONECT   30   29   70   71   72                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
   -1.0214    2.2572   -4.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.9861   -3.4123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4797    0.2924   -4.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.0648   -3.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0610    0.8231   -2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.1195   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.6874   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    0.1979   -0.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0980   -0.7174   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    1.3895   -1.9388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8771    2.4036   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    3.0141   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.9764    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    1.3971    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.8462    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0361   -0.1667    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.4986    3.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.5631    3.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9819    2.3535    4.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5992    1.6314    5.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5361    2.5145    7.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    1.1086    5.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -0.2100    5.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.6402    6.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -1.7891    6.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.4436    6.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    3.6636    4.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    3.6382    2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    2.6537    2.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340    3.4246    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    2.9084   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    2.8482   -4.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    1.9885   -5.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.8845   -4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.7043   -3.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.1626   -5.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.3078   -4.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.2335   -3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -1.8340   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.6596   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -1.5951   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.1443   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.2039   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -1.5811   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -1.1458   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    1.9457   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.9565   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    3.2363   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    3.6026   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.7316   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.5592    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    2.1575    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    1.0425   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    1.3572    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.7850    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -0.8545    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    0.9274    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.2808    3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    1.0538    3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5996    4.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.9642    7.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    3.4115    6.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    2.8262    7.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.7219    5.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -0.8801    5.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    4.5279    4.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    3.7776    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    3.2934    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.6392    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    4.3132    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    3.7982    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    2.8208    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  4  2  1  0
  2 10  1  0
  8  7  1  0
  2  1  1  6
  8  9  1  6
 18 29  1  0
 26 24  1  0
 24 23  1  0
 23 22  2  0
 29 28  1  0
 28 27  1  0
 27 19  1  0
 19 18  1  0
 17 18  1  0
 22 20  1  0
 20 26  1  0
 19 20  1  0
 15 13  1  0
 20 21  1  1
 15 16  1  0
 18 59  1  6
 13 29  1  0
 10 46  1  1
 17 16  1  0
  4  5  1  0
  8 10  1  0
 29 30  1  6
  8 15  1  0
 19 60  1  1
 10 11  1  0
  2  3  1  0
 11 12  1  0
 13 14  1  1
 12 13  1  0
 15 54  1  1
  6  4  1  0
 24 25  2  0
 23 65  1  0
 22 64  1  0
 16 55  1  0
 16 56  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
  6 39  1  0
  6 40  1  0
  4 37  1  6
  7 41  1  0
  7 42  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 28 68  1  0
 28 69  1  0
 27 66  1  0
 27 67  1  0
 17 57  1  0
 17 58  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
  5 38  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₃

Average Mass

414.6300 Da

Monoisotopic Mass

414.31340 Da

IUPAC Name

(5S)-5-[(1R,2R,5R,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-5-[(1R,2R,5R,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5-methylfuran-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]2(OC(=O)C([H])=C2[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-21,28H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1

InChI Key

UNSQIEVGNLJREE-HUOCPXEISA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysoxylum binecteriferum	JEOL database	Yan, H.-J., et al, J. Nat. Prod. 77, 234 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Steroid
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.43	ALOGPS
logP	5.8	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	120.16 m³·mol⁻¹	ChemAxon
Polarizability	48.53 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

31130831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76328406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yan, H.-J., et al. (2014). Yan, H.-J., et al, J. Nat. Prod. 77, 234 (2014). J. Nat. Prod..

Showing NP-Card for 3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide. (NP0043087)

MOL for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

3D MOL for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

3D SDF for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

3D-SDF for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

PDB for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

3D PDB for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

SMILES for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

INCHI for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

Structure for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)

3D Structure for NP0043087 (3alpha-hydroxy-25,26,27-trinordammar-22(23)-en-24,20alpha-olide.)