NP-MRD: Showing NP-Card for 2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate (NP0149368)

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Record Information

Version

2.0

Created at

2022-09-02 05:15:06 UTC

Updated at

2022-09-02 05:15:06 UTC

NP-MRD ID

NP0149368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate

Description

2-[4,9,14-Trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate is found in Diaporthe amygdali. 2-[4,9,14-Trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502562D          

 46 49  0  0  0  0            999 V2000
    3.0388   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -2.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    1.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    3.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5257    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    1.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8766    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -1.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -0.4412    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
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 13 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
  8 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    3.2430   -3.0349    4.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -2.1007    3.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.6954    4.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4334    5.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -0.5060    5.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1993    3.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.0542    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    0.9214    1.5350 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6048    0.5902    0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.4122   -0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5536    1.1176    0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8154    1.6160   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    0.4642   -1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6794   -0.9798   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 88  1  0
 34 84  1  0
 34 85  1  0
 33 83  1  0
 31 81  1  0
 31 82  1  0
 30 79  1  0
 30 80  1  0
 29 78  1  6
 37 89  1  6
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  6
 40 94  1  0
 12 60  1  6
 10 59  1  6
  8 58  1  1
  7 56  1  0
  7 57  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  2 49  1  0
  1 47  1  0
  1 48  1  0
 45 99  1  1
 46100  1  0
 43 97  1  6
 44 98  1  0
 41 95  1  1
 42 96  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  1
 24 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 15 61  1  1
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
M  END


  Mrv1533004251502562D          

 46 49  0  0  0  0            999 V2000
    3.0388   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -2.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    1.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    3.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    1.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -1.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -0.4412    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
  8 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1(O)CCC2C(C)C(O)C(OC3OC(COC(C)(C)C=C)C(O)C(O)C3O)C3=C(CC(O)C3(C)C=C12)C(C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O12/c1-9-32(5,6)44-15-23-27(38)28(39)29(40)31(45-23)46-30-25-21(17(2)14-43-19(4)35)12-24(36)33(25,7)13-22-20(18(3)26(30)37)10-11-34(22,41)16-42-8/h9,13,17-18,20,23-24,26-31,36-41H,1,10-12,14-16H2,2-8H3

> <INCHI_KEY>
WLGOTKHQOLQBMN-UHFFFAOYSA-N

> <FORMULA>
C34H54O12

> <MOLECULAR_WEIGHT>
654.794

> <EXACT_MASS>
654.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89353793866565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.012329457999999904

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.97595071893889

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.175886933176356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0107939667179524

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
167.90680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate

> <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       5.672  -5.137   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.555  -4.077   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.079  -4.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.962  -3.455   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.024  -4.676   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.649  -2.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.008  -1.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.543  -1.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.133   0.391   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.044   1.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.556   0.980   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.556   2.520   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.978   0.391   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.067   1.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.669   2.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.181   3.366   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.783   4.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.295   5.252   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.206   4.163   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.719   4.562   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.117   6.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.320   3.074   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.769   4.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.858   3.871   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.872   5.942   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.473   7.430   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.359   5.544   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.448   6.633   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.758   4.056   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.245   3.658   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.568  -1.032   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.103  -1.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.462  -2.650   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.149  -3.455   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.028  -4.990   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.978  -2.455   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.737  -3.976   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.556  -3.044   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.133  -2.455   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.103   0.018   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.589   1.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.617  -0.262   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.131  -1.714   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.646  -1.995   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.160  -3.446   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.646  -0.824   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   39                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   15   30                                                  
CONECT   30   29                                                            
CONECT   31   13   32   36                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   31   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    4    8                                                  
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-[4,9,14-Trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0,]tetradeca-1,6-dien-6-yl]propyl acetic acid	Generator
2-[4,9,14-Trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetic acid	Generator

Chemical Formula

C₃₄H₅₄O₁₂

Average Mass

654.7940 Da

Monoisotopic Mass

654.36153 Da

IUPAC Name

2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate

Traditional Name

2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate

CAS Registry Number

Not Available

SMILES

COCC1(O)CCC2C(C)C(O)C(OC3OC(COC(C)(C)C=C)C(O)C(O)C3O)C3=C(CC(O)C3(C)C=C12)C(C)COC(C)=O

InChI Identifier

InChI=1S/C34H54O12/c1-9-32(5,6)44-15-23-27(38)28(39)29(40)31(45-23)46-30-25-21(17(2)14-43-19(4)35)12-24(36)33(25,7)13-22-20(18(3)26(30)37)10-11-34(22,41)16-42-8/h9,13,17-18,20,23-24,26-31,36-41H,1,10-12,14-16H2,2-8H3

InChI Key

WLGOTKHQOLQBMN-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
Fusicoccum amygdali	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fusicoccane diterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.63	ALOGPS
logP	-0.012	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.91 m³·mol⁻¹	ChemAxon
Polarizability	69.89 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-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate (NP0149368)

MOL for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D MOL for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D SDF for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D-SDF for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

PDB for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D PDB for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

SMILES for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

INCHI for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

Structure for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)

3D Structure for NP0149368 (2-[4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-8-[(3,4,5-trihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl)oxy]tricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate)