NP-MRD: Showing NP-Card for methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate (NP0307485)

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Record Information

Version

2.0

Created at

2022-09-11 00:38:23 UTC

Updated at

2022-09-11 00:38:23 UTC

NP-MRD ID

NP0307485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

Description

AC1N0SGJ belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate is found in Brucea javanica. AC1N0SGJ is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517102D          

 50 55  0  0  0  0            999 V2000
   -0.5396    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    3.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    4.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    3.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -4.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -0.5706    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 50  1  0  0  0  0
  5 50  1  0  0  0  0
  8 50  1  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -3.5428   -3.2559   -3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -2.5031   -3.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0211   -2.0087   -1.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7975   -0.4341   -0.6451 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4151    0.4104    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    0.3488    0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 53  1  0
  7 54  1  0
  7 55  1  0
 50 96  1  6
 40 84  1  1
 44 85  1  0
 46 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
  9 56  1  1
 10 57  1  0
 10 58  1  0
 11 59  1  1
 12 60  1  6
 13 61  1  0
 13 62  1  0
 13 63  1  0
 18 64  1  1
 20 65  1  1
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  1
 24 70  1  0
 25 71  1  6
 26 72  1  0
 27 73  1  6
 28 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  6
 33 80  1  1
 34 81  1  0
 35 82  1  1
 36 83  1  0
M  END


  Mrv1533004171517102D          

 50 55  0  0  0  0            999 V2000
   -0.5396    1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -0.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    0.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    3.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    4.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    3.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -4.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -0.5706    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 50  1  0  0  0  0
  5 50  1  0  0  0  0
  8 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OCC34C1C(OC(=O)C=C(C)C(C)C)C(=O)OC3CC1C(C)C(=O)C(OC3OC(CO)C(O)C(O)C3O)=CC1(C)C4C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3

> <INCHI_KEY>
ASHBUMOFZXVPPC-UHFFFAOYSA-N

> <FORMULA>
C34H46O16

> <MOLECULAR_WEIGHT>
710.726

> <EXACT_MASS>
710.278585401

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09453872764091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.0316236419999998

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720749545923397

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090855913032462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923570979257

> <JCHEM_POLAR_SURFACE_AREA>
245.03999999999994

> <JCHEM_REFRACTIVITY>
166.77270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.007   2.984   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.081   1.754   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.447   1.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.050   3.357   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.373   0.710   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.037   0.108   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.832  -1.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.885  -1.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.676  -2.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.204  -2.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.220  -1.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.740  -1.968   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.284  -3.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.716  -0.777   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.236  -1.027   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.173   0.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.653   0.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.677  -0.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.116   1.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.144  -0.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.833   1.435   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.979   2.463   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.386   1.903   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.965   3.385   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.149   1.855   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.605   3.296   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.085   3.546   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.542   4.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.022   5.236   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.479   6.677   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.518   6.178   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.974   7.619   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.038   5.928   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.014   7.119   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.581   4.487   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.101   4.237   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.837  -3.837   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.300  -3.761   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.441  -5.040   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.655  -2.380   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.128  -2.177   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.811  -3.398   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.337  -3.195   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.223  -4.821   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.162  -6.042   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.688  -5.839   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.574  -7.466   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.952  -7.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.513  -8.686   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.765  -1.065   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20   50                                             
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    8   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37    9   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   40    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆O₁₆

Average Mass

710.7260 Da

Monoisotopic Mass

710.27859 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OCC34C1C(OC(=O)C=C(C)C(C)C)C(=O)OC3CC1C(C)C(=O)C(OC3OC(CO)C(O)C(O)C3O)=CC1(C)C4C(O)C2O

InChI Identifier

InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3

InChI Key

ASHBUMOFZXVPPC-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
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
C-20 quassinoid skeleton
Quassinoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Tricarboxylic acid or derivatives
Delta_valerolactone
Beta-hydroxy acid
Cyclohexenone
Delta valerolactone
Oxepane
Pyranone
Fatty acid ester
Fatty acyl
Monosaccharide
Hydroxy acid
Oxane
Pyran
Enoate ester
Cyclic alcohol
Methyl ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Furan
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Lactone
Ketone
Acetal
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	0.56	ALOGPS
logP	-1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	245.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.77 m³·mol⁻¹	ChemAxon
Polarizability	71.09 Å³	ChemAxon
Number of Rings	6	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

3942869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate (NP0307485)

MOL for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D MOL for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D SDF for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D-SDF for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

PDB for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D PDB for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

SMILES for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

INCHI for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

Structure for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)

3D Structure for NP0307485 (methyl 3-[(3,4-dimethylpent-2-enoyl)oxy]-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-11-ene-17-carboxylate)