NP-MRD: Showing NP-Card for (10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione (NP0154514)

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Record Information

Version

2.0

Created at

2022-09-02 11:26:39 UTC

Updated at

2022-09-02 11:26:39 UTC

NP-MRD ID

NP0154514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione

Description

(10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione is found in Polygala arillata and Polygala glomerata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213262D          

 53 57  0  0  0  0            999 V2000
    2.0559    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    5.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    3.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    3.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    0.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -1.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    3.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553   -1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    0.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    3.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    3.8154    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  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  2  0  0  0  0
 27 29  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 31 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
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    4.9458    1.2512   -0.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6752   -2.2672    0.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8303    0.2968    2.6008 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0713   -0.2683    4.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6800    2.2398    3.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1496   -1.6881   -1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3191    3.2937   -2.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 72  1  6
 30 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 37 78  1  0
 40 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  6
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
 48 89  1  0
 51 90  1  0
 51 91  1  0
 51 92  1  0
 53 93  1  0
M  END


  Mrv1652309022213262D          

 53 57  0  0  0  0            999 V2000
    2.0559    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    5.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    3.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    3.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275    2.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    0.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    0.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -1.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    3.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553   -1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    0.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    3.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    3.8154    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  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  2  0  0  0  0
 27 29  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 31 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C2\C(=O)OCC3OC(OC4(CO)OC(CO)C(O)C4OC(=O)\C\2=C\C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)C3O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O19/c1-45-18-7-14(8-19(46-2)24(18)37)5-16-17(6-15-9-20(47-3)25(38)21(10-15)48-4)32(44)51-30-27(40)22(11-35)52-34(30,13-36)53-33-29(42)28(41)26(39)23(50-33)12-49-31(16)43/h5-10,22-23,26-30,33,35-42H,11-13H2,1-4H3/b16-5+,17-6+

> <INCHI_KEY>
FQIHRGVSSREZOH-MFQOAVFDSA-N

> <FORMULA>
C34H40O19

> <MOLECULAR_WEIGHT>
752.675

> <EXACT_MASS>
752.216379068

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.29470062920214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,11E)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0^{3,7}]nonadecane-9,12-dione

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.2606314876666671

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521683043662591

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.92017840173648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532577990933

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
175.4341

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,11E)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0^{3,7}]nonadecane-9,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.838  11.035   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.019   9.731   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.739   8.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.278   8.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.998   6.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.537   6.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.257   5.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.796   5.476   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.587   6.798   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.065   3.894   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.094   3.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.038   1.954   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.685   1.949   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.599   0.145   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.477   0.074   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.340   1.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.529  -0.453   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.963  -1.077   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.762   0.082   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.483  -0.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.426  -2.315   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.065  -3.035   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.271   0.174   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.790  -0.247   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.801   1.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.081   2.982   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.900   4.286   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.372   6.272   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.439   4.229   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.159   2.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.698   2.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.517   4.115   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.055   4.058   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.874   5.363   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.413   5.306   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.776   2.697   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.315   2.640   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.957   1.393   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.677   0.032   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.216  -0.025   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.418   1.450   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.813  -0.872   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.370  -2.347   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.342  -0.696   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.260  -1.933   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.955   0.717   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.485   0.893   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.179   5.647   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.641   5.704   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.822   4.400   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.283   4.457   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.920   7.065   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.381   7.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    7   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   31                                                       
CONECT   42   14   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   12   47                                                  
CONECT   47   46                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₉

Average Mass

752.6750 Da

Monoisotopic Mass

752.21638 Da

IUPAC Name

(10E,11E)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0^{3,7}]nonadecane-9,12-dione

Traditional Name

(10E,11E)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0^{3,7}]nonadecane-9,12-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C2\C(=O)OCC3OC(OC4(CO)OC(CO)C(O)C4OC(=O)\C\2=C\C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)C3O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H40O19/c1-45-18-7-14(8-19(46-2)24(18)37)5-16-17(6-15-9-20(47-3)25(38)21(10-15)48-4)32(44)51-30-27(40)22(11-35)52-34(30,13-36)53-33-29(42)28(41)26(39)23(50-33)12-49-31(16)43/h5-10,22-23,26-30,33,35-42H,11-13H2,1-4H3/b16-5+,17-6+

InChI Key

FQIHRGVSSREZOH-MFQOAVFDSA-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
Polygala arillata	LOTUS Database	35616633
Polygala glomerata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-0.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.43 m³·mol⁻¹	ChemAxon
Polarizability	71.29 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione (NP0154514)

MOL for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

3D MOL for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

3D SDF for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

3D-SDF for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

PDB for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

3D PDB for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

SMILES for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

INCHI for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

Structure for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)

3D Structure for NP0154514 ((10e,11e)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.0³,⁷]nonadecane-9,12-dione)