NP-MRD: Showing NP-Card for 2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate (NP0232697)

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Record Information

Version

2.0

Created at

2022-09-06 14:01:12 UTC

Updated at

2022-09-06 14:01:12 UTC

NP-MRD ID

NP0232697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate

Description

2',12'-Bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate is found in Junceella juncea. 2',12'-Bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504072D          

 50 53  0  0  0  0            999 V2000
   -0.0722    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5432    0.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3290   -0.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0083   -4.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8955   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 18  1  0  0  0  0
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 42 36  1  4  0  0  0
 42 43  2  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
  8 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
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 31 30  1  0
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 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 50  1  0
 50 49  2  0
 49 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 22 24  1  1
 44 42  1  0
  8 14  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 30 73  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 29 71  1  0
 29 72  1  0
 25 70  1  6
 33 80  1  0
 33 81  1  0
 34 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 21 67  1  6
 16 63  1  6
 19 64  1  0
 19 65  1  0
 19 66  1  0
 15 62  1  0
 12 58  1  1
 13 59  1  0
 13 60  1  0
 13 61  1  0
  8 57  1  1
  7 56  1  0
  5 54  1  0
  5 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 50100  1  0
 49 99  1  0
 44 95  1  1
 47 96  1  0
 47 97  1  0
 47 98  1  0
 23 68  1  0
 23 69  1  0
M  END


  Mrv1533004251504072D          

 50 53  0  0  0  0            999 V2000
   -0.0722    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -0.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632   -3.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -4.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334   -5.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -5.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -2.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -4.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 36  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
  8 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1CC(OC(=O)CC(C)C)C2(C)C(C(OC(C)=O)C3(O)C(C)C(=O)OC3C=C(COC(C)=O)C=CC2OC(C)=O)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3

> <INCHI_KEY>
LQYPQXKGPDRUES-UHFFFAOYSA-N

> <FORMULA>
C36H50O14

> <MOLECULAR_WEIGHT>
706.782

> <EXACT_MASS>
706.32005629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.77533763554251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.1941582573333323

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354630150554865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9558847721473027

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
172.93730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.135   1.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.065  -0.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.362  -1.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.303  -0.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.373  -2.492   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.076  -3.322   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.740  -3.200   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.038  -2.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.967  -0.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.265  -0.002   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.194   1.537   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.827   2.245   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.530   1.415   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.757   3.784   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.389   4.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.319   6.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.092   3.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.632  -0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.340   0.657   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.170  -0.640   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.702  -2.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.069  -2.957   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.706  -1.740   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.975  -0.295   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.481   1.164   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.485  -0.596   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.367  -2.127   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.081  -1.279   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.618  -0.607   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.536   0.489   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.141  -0.377   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.849   0.991   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.830  -1.754   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.734  -2.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.804  -4.374   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.507  -5.204   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.577  -6.742   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.945  -7.450   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.015  -8.989   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.382  -9.697   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.718  -9.819   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.140  -4.495   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.843  -5.325   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.475  -4.617   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.178  -5.447   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.248  -6.985   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.616  -7.694   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.951  -7.815   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.405  -3.078   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.108  -3.908   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   20   21                                             
CONECT   19   18   20                                                       
CONECT   20   19   18                                                       
CONECT   21   18   22   49                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44    8   21   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
2',12'-Bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoic acid	Generator
2',12'-Bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₄

Average Mass

706.7820 Da

Monoisotopic Mass

706.32006 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1CC(OC(=O)CC(C)C)C2(C)C(C(OC(C)=O)C3(O)C(C)C(=O)OC3C=C(COC(C)=O)C=CC2OC(C)=O)C11CO1

InChI Identifier

InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3

InChI Key

LQYPQXKGPDRUES-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Junceella juncea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Briarane diterpenoid
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	3.09	ALOGPS
logP	2.19	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	172.94 m³·mol⁻¹	ChemAxon
Polarizability	72.78 Å³	ChemAxon
Number of Rings	4	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate (NP0232697)

MOL for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D MOL for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D SDF for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D-SDF for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

PDB for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D PDB for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

SMILES for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

INCHI for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

Structure for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D Structure for NP0232697 (2',12'-bis(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-14'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)