NP-MRD: Showing NP-Card for toonacilianin D (NP0040830)

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Record Information

Version

2.0

Created at

2021-06-20 22:53:24 UTC

Updated at

2021-06-30 00:14:58 UTC

NP-MRD ID

NP0040830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

toonacilianin D

Provided By

JEOL Database JEOL Logo

Description

Toonacilianin D belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. toonacilianin D is found in Toona ciliata var. henryi (Meliaceae). toonacilianin D was first documented in 2016 (PMID: 32288789). Based on a literature review very few articles have been published on Toonacilianin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100533D          

 73 78  0  0  0  0            999 V2000
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   -2.7941   -0.0660   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.6148   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6730    0.3619   -2.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8540    0.2345   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    0.7987   -2.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3420    0.0885   -4.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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   -2.7941   -0.0660   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0
 14 13  1  0
 15  6  1  0
 19 20  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 14 51  1  1
 12 50  1  6
 10 48  1  6
 30 69  1  1
 29 67  1  0
 29 68  1  0
 23 63  1  6
 28 66  1  0
 26 65  1  0
 25 64  1  0
  5 39  1  0
  5 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 49  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 20 59  1  0
M  END


  Mrv1652306212100533D          

 73 78  0  0  0  0            999 V2000
   -3.7366   -0.9364   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.0660   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.6148   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.7473   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.3619   -2.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8540    0.2345   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    0.7987   -2.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3420    0.0885   -4.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.3121   -3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.5080   -2.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830   -0.8965   -2.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.0791   -1.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    0.1514   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.2068   -0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2918    0.7774   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4456    2.0434    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.3272    0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7307   -1.6893    0.6893 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0269   -2.8652    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1439   -3.5335    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -2.4489    2.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2075   -2.1837    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -3.4950    3.9052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3761   -4.6876    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -5.7308    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -6.6171    3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -6.2042    4.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -5.0425    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.6151    5.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1026   -1.3121    4.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2692   -1.4695    3.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.2011    3.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0692    0.0727    2.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2757    0.9428    2.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.8338    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -1.8599   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0577   -0.8394   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -0.9953   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4727    2.5653   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.6394   -4.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5886   -1.1817   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8106    2.5740    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    2.7783   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -0.5356    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8527   -1.9627   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.5968    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.8667    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.3776    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.8866    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -3.0679    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -3.8911    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -5.8148    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -7.5392    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -4.5977    5.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -2.4378    5.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -3.0739    6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.4683    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    1.0883    3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    1.9568    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.4938    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.0930    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0  0  0  0
 12 10  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  2  0  0  0  0
 25 24  1  0  0  0  0
 23 24  1  0  0  0  0
 10  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  3  1  0  0  0  0
 17 15  1  0  0  0  0
  3  4  2  0  0  0  0
 21 32  1  0  0  0  0
  3  2  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
 18 17  1  0  0  0  0
  7  8  1  6  0  0  0
 18 19  1  0  0  0  0
  7  9  1  0  0  0  0
 17 33  1  0  0  0  0
 15 16  1  1  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 30 29  1  0  0  0  0
  6 41  1  1  0  0  0
 29 23  1  0  0  0  0
 17 55  1  6  0  0  0
 23 21  1  0  0  0  0
 33 35  1  1  0  0  0
 24 28  2  0  0  0  0
 21 22  1  6  0  0  0
 33 32  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 21 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 19 20  1  0  0  0  0
 18 56  1  0  0  0  0
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 19 58  1  1  0  0  0
 14 51  1  1  0  0  0
 12 50  1  6  0  0  0
 10 48  1  6  0  0  0
 30 69  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 23 63  1  6  0  0  0
 28 66  1  0  0  0  0
 26 65  1  0  0  0  0
 25 64  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 11 49  1  0  0  0  0
  8 42  1  0  0  0  0
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  9 45  1  0  0  0  0
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  9 47  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@@]23O[C@]2([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]2([H])O[C@@]2([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O8/c1-23(2)15(11-19(29)32-6)24(3,22-20(34-22)21(23)30)16-10-17(28)25(4)14(13-7-8-33-12-13)9-18-27(25,35-18)26(16,5)31/h7-8,12,14-18,20-22,28,30-31H,9-11H2,1-6H3/t14-,15-,16+,17-,18+,20-,21+,22-,24-,25+,26+,27+/m0/s1

> <INCHI_KEY>
QUVKUIZPQPRWBZ-DSBCYLAYSA-N

> <FORMULA>
C27H38O8

> <MOLECULAR_WEIGHT>
490.593

> <EXACT_MASS>
490.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.369468066531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,3S,5S,6S)-2-[(R,1bR,2S,4R,5R,5aS,5bR)--(furan-3-yl)-2,5-dihydroxy-1b,5-dimethyl-octahydroindeno[1,7a-b]oxiren-4-yl]-5-hydroxy-2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.3336576689999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.857100699719481

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28508902329682

> <JCHEM_PKA_STRONGEST_BASIC>
-2.77432790673692

> <JCHEM_POLAR_SURFACE_AREA>
121.89000000000001

> <JCHEM_REFRACTIVITY>
123.30809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,3S,5S,6S)-2-[(R,1bR,2S,4R,5R,5aS,5bR)--(furan-3-yl)-2,5-dihydroxy-1b,5-dimethyl-hexahydroindeno[1,7a-b]oxiren-4-yl]-5-hydroxy-2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
   -3.7366   -0.9364   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.0660   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.6148   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.7473   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.3619   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    0.2345   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    0.7987   -2.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3420    0.0885   -4.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.3121   -3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.5080   -2.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830   -0.8965   -2.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.0791   -1.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    0.1514   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.2068   -0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2918    0.7774   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4456    2.0434    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.3272    0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7307   -1.6893    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -2.8652    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1439   -3.5335    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -2.4489    2.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2075   -2.1837    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -3.4950    3.9052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3761   -4.6876    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -5.7308    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -6.6171    3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -6.2042    4.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -5.0425    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.6151    5.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -1.3121    4.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2692   -1.4695    3.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.2011    3.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0692    0.0727    2.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2757    0.9428    2.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.8338    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -1.8599   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4236   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.1550    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.1472   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    1.3831   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.8394   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -0.9953   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    0.2667   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.4595   -4.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.9162   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    2.5653   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.6394   -4.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.9432   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.1817   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    1.7659   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    2.0288    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.7920    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4693    2.7783   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -0.5356    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.5989    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -1.9627   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.5968    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.8667    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.3776    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.8866    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -3.0679    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -3.8911    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -5.8148    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -7.5392    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -4.5977    5.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -2.4378    5.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -3.0739    6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.4683    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    1.0883    3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    1.9568    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.4938    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.0930    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0
 12 10  1  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 23 24  1  0
 10  7  1  0
  6  5  1  0
  7  6  1  0
  5  3  1  0
 17 15  1  0
  3  4  2  0
 21 32  1  0
  3  2  1  0
 15 14  1  0
  2  1  1  0
 10 11  1  0
 18 17  1  0
  7  8  1  6
 18 19  1  0
  7  9  1  0
 17 33  1  0
 15 16  1  1
 32 30  1  0
 33 34  1  0
 30 29  1  0
  6 41  1  1
 29 23  1  0
 17 55  1  6
 23 21  1  0
 33 35  1  1
 24 28  2  0
 21 22  1  6
 33 32  1  0
 30 31  1  0
 32 31  1  6
 21 19  1  0
 12 13  1  0
 14 13  1  0
 15  6  1  0
 19 20  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 14 51  1  1
 12 50  1  6
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 29 67  1  0
 29 68  1  0
 23 63  1  6
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 26 65  1  0
 25 64  1  0
  5 39  1  0
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 35 73  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 20 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      -3.737  -0.936  -0.503  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.794  -0.066  -1.131  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.562  -0.615  -1.319  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.238  -1.747  -0.988  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.673   0.362  -2.054  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.854   0.235  -1.747  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.723   0.799  -2.959  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.342   0.089  -4.290  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.527   2.312  -3.189  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.226   0.508  -2.715  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.483  -0.897  -2.742  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.691   1.079  -1.423  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.722   0.151  -0.333  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.759   1.207  -0.246  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.292   0.777  -0.270  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.446   2.043   0.064  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.000  -0.327   0.873  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.731  -1.689   0.689  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.027  -2.865   1.419  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.144  -3.534   0.522  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.311  -2.449   2.732  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.208  -2.184   2.574  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.534  -3.495   3.905  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.376  -4.688   3.930  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.428  -5.731   2.958  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.391  -6.617   3.375  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.935  -6.204   4.546  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.318  -5.043   4.878  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.499  -2.615   5.190  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.103  -1.312   4.755  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.269  -1.470   3.953  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.017  -1.201   3.264  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.069   0.073   2.413  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.276   0.943   2.802  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.107   0.834   2.719  0.00  0.00           O+0
HETATM   36  H   UNK     0      -3.855  -1.860  -1.078  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.702  -0.424  -0.472  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.428  -1.155   0.523  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.882   0.147  -3.106  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.026   1.383  -1.887  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.058  -0.839  -1.759  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.253  -0.995  -4.157  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.101   0.267  -5.061  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.399   0.460  -4.703  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.909   2.916  -2.362  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.473   2.565  -3.337  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.065   2.639  -4.087  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.822   0.943  -3.526  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.589  -1.182  -1.815  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.520   1.766  -1.525  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.974   2.029   0.424  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.602   1.792   0.257  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.811   2.574   0.947  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.469   2.778  -0.744  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.054  -0.536   0.704  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.742  -1.599   1.104  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.853  -1.963  -0.360  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.812  -3.597   1.644  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.370  -2.867   0.016  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.432  -1.378   1.876  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.663  -1.887   3.526  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.743  -3.068   2.214  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.559  -3.891   3.829  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.158  -5.815   2.052  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.786  -7.539   2.972  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.654  -4.598   5.804  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.522  -2.438   5.547  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.073  -3.074   6.002  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.996  -0.468   5.413  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.321   1.088   3.889  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.204   1.957   2.407  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.223   0.494   2.490  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.052   1.093   3.655  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   39   40                                             
CONECT    6    5    7   41   15                                             
CONECT    7   10    6    8    9                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   45   46   47                                             
CONECT   10   12    7   11   48                                             
CONECT   11   10   49                                                       
CONECT   12   14   10   13   50                                             
CONECT   13   12   14                                                       
CONECT   14   12   15   13   51                                             
CONECT   15   17   14   16    6                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   18   33   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   21   20   58                                             
CONECT   20   19   59                                                       
CONECT   21   32   23   22   19                                             
CONECT   22   21   60   61   62                                             
CONECT   23   24   29   21   63                                             
CONECT   24   25   23   28                                                  
CONECT   25   26   24   64                                                  
CONECT   26   27   25   65                                                  
CONECT   27   28   26                                                       
CONECT   28   27   24   66                                                  
CONECT   29   30   23   67   68                                             
CONECT   30   32   29   31   69                                             
CONECT   31   30   32                                                       
CONECT   32   21   30   33   31                                             
CONECT   33   17   34   35   32                                             
CONECT   34   33   70   71   72                                             
CONECT   35   33   73                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
   -3.7366   -0.9364   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -0.0660   -1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.6148   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.7473   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.3619   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    0.2345   -1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7227    0.7987   -2.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3420    0.0885   -4.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    2.3121   -3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    0.5080   -2.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830   -0.8965   -2.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    1.0791   -1.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220    0.1514   -0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.2068   -0.2462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2918    0.7774   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4456    2.0434    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.3272    0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7307   -1.6893    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -2.8652    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1439   -3.5335    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -2.4489    2.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2075   -2.1837    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -3.4950    3.9052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3761   -4.6876    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -5.7308    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -6.6171    3.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -6.2042    4.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -5.0425    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -2.6151    5.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -1.3121    4.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2692   -1.4695    3.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.2011    3.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0692    0.0727    2.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2757    0.9428    2.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.8338    2.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -1.8599   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4236   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -1.1550    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.1472   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    1.3831   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.8394   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -0.9953   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    0.2667   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.4595   -4.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    2.9162   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    2.5653   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.6394   -4.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    0.9432   -3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.1817   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    1.7659   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    2.0288    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.7920    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.5740    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    2.7783   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -0.5356    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.5989    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -1.9627   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.5968    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.8667    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.3776    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.8866    3.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -3.0679    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -3.8911    3.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -5.8148    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -7.5392    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -4.5977    5.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -2.4378    5.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -3.0739    6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.4683    5.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    1.0883    3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    1.9568    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.4938    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.0930    3.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0
 12 10  1  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 23 24  1  0
 10  7  1  0
  6  5  1  0
  7  6  1  0
  5  3  1  0
 17 15  1  0
  3  4  2  0
 21 32  1  0
  3  2  1  0
 15 14  1  0
  2  1  1  0
 10 11  1  0
 18 17  1  0
  7  8  1  6
 18 19  1  0
  7  9  1  0
 17 33  1  0
 15 16  1  1
 32 30  1  0
 33 34  1  0
 30 29  1  0
  6 41  1  1
 29 23  1  0
 17 55  1  6
 23 21  1  0
 33 35  1  1
 24 28  2  0
 21 22  1  6
 33 32  1  0
 30 31  1  0
 32 31  1  6
 21 19  1  0
 12 13  1  0
 14 13  1  0
 15  6  1  0
 19 20  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 14 51  1  1
 12 50  1  6
 10 48  1  6
 30 69  1  1
 29 67  1  0
 29 68  1  0
 23 63  1  6
 28 66  1  0
 26 65  1  0
 25 64  1  0
  5 39  1  0
  5 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 49  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 20 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₈

Average Mass

490.5930 Da

Monoisotopic Mass

490.25667 Da

IUPAC Name

methyl 2-[(1R,2S,3S,5S,6S)-2-[(R,1bR,2S,4R,5R,5aS,5bR)--(furan-3-yl)-2,5-dihydroxy-1b,5-dimethyl-octahydroindeno[1,7a-b]oxiren-4-yl]-5-hydroxy-2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetate

Traditional Name

methyl [(1R,2S,3S,5S,6S)-2-[(R,1bR,2S,4R,5R,5aS,5bR)--(furan-3-yl)-2,5-dihydroxy-1b,5-dimethyl-hexahydroindeno[1,7a-b]oxiren-4-yl]-5-hydroxy-2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]([H])([C@](O[H])(C([H])([H])[H])[C@@]23O[C@]2([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]2([H])O[C@@]2([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C27H38O8/c1-23(2)15(11-19(29)32-6)24(3,22-20(34-22)21(23)30)16-10-17(28)25(4)14(13-7-8-33-12-13)9-18-27(25,35-18)26(16,5)31/h7-8,12,14-18,20-22,28,30-31H,9-11H2,1-6H3/t14-,15-,16+,17-,18+,20-,21+,22-,24-,25+,26+,27+/m0/s1

InChI Key

QUVKUIZPQPRWBZ-DSBCYLAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Toona ciliata var. henryi (Meliaceae)	JEOL database	Liu, J., et al, Phytochem. 72, 2189 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Oxepane
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.42	ALOGPS
logP	1.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.31 m³·mol⁻¹	ChemAxon
Polarizability	51.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

56641689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu J, Song Y, Mao X, Wang ZJ, Zhao QJ: Limonoids isolated from Toona sinensis and their radical scavenging, anti-inflammatory and cytotoxic activities. J Funct Foods. 2016 Jan;20:1-9. doi: 10.1016/j.jff.2015.10.009. Epub 2015 Nov 10. [PubMed:32288789 ]
Liu, J., et al. (2011). Liu, J., et al, Phytochem. 72, 2189 (2011). Phytochem..

Showing NP-Card for toonacilianin D (NP0040830)

MOL for NP0040830 (toonacilianin D)

3D MOL for NP0040830 (toonacilianin D)

3D SDF for NP0040830 (toonacilianin D)

3D-SDF for NP0040830 (toonacilianin D)

PDB for NP0040830 (toonacilianin D)

3D PDB for NP0040830 (toonacilianin D)

SMILES for NP0040830 (toonacilianin D)

INCHI for NP0040830 (toonacilianin D)

Structure for NP0040830 (toonacilianin D)

3D Structure for NP0040830 (toonacilianin D)