NP-MRD: Showing NP-Card for 13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate (NP0235556)

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Record Information

Version

2.0

Created at

2022-09-06 18:14:07 UTC

Updated at

2022-09-06 18:14:07 UTC

NP-MRD ID

NP0235556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate

Description

13-Hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]Heptadec-1-en-16-yl 2-methylprop-2-enoate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate is found in Ligularia sagitta. Based on a literature review very few articles have been published on 13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]Heptadec-1-en-16-yl 2-methylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220142D          

 30 34  0  0  0  0            999 V2000
    3.3941   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    3.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.2036   -1.8234   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -1.5812    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9800    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.9427    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.6870    2.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7648   -2.7777   -0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8226   -0.8350   -0.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9808   -0.7988    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.7054    1.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.3150   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    0.1694   -1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    1.6269   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.0649   -0.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5464    3.4643   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    3.4964    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.5404    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7754    2.3435    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    1.2574   -0.6259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4803    1.0011   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.5425   -1.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5014    2.5417   -2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    0.4121   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.7002   -1.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5107   -1.8247   -2.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -2.2904   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.5461   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8083   -1.9911    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3239   -2.7113    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9960    0.1829    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.0657    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.3301    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.5675    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    3.9503   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    4.0405    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    3.2542    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    4.5160    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    3.1261   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    3.4047    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.8923    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    1.9275    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    1.9559   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7876   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.1895   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    2.1201   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.1858   -2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    0.7192   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 37  1  0
 10 38  1  0
 10 39  1  0
M  END


  Mrv1652309062220142D          

 30 34  0  0  0  0            999 V2000
    3.3941   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    3.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    3.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    3.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0235556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2OC(=O)C3(CO)CC4OC33CC2(O)C1(C)C(OC(=O)C(C)=C)C3=C4C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-11(2)18(25)29-17-16-13(4)14-8-21(10-24)19(26)28-15-7-6-12(3)20(17,5)22(15,27)9-23(16,21)30-14/h12,14-15,17,24,27H,1,6-10H2,2-5H3

> <INCHI_KEY>
CLGSNTIARXYWGA-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.486

> <EXACT_MASS>
418.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71555936770429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1^{3,15}.0^{5,15}.0^{8,13}]heptadec-1-en-16-yl 2-methylprop-2-enoate

> <JCHEM_LOGP>
1.6255194753333329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.783383022746253

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.235616622167516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8992628166560754

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
105.52239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1^{3,15}.0^{5,15}.0^{8,13}]heptadec-1-en-16-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.336  -3.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.883  -2.581   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.714  -3.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.598  -1.068   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.766  -0.064   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.145  -0.557   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.860   0.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.267   1.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.115   0.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.438  -0.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.178   2.111   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.144   4.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.452   4.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.410   5.913   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.946   5.805   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.552   5.977   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.863   7.353   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.168   6.051   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.149   4.823   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747   4.784   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.512   3.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.696   2.074   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.478   0.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.089   2.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.652   0.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.558   3.412   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.098   3.385   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.053   3.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.763   3.082   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.087   3.135   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16   29                                             
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    7   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    8   13   30                                             
CONECT   30   29   11                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
13-Hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1,.0,.0,]heptadec-1-en-16-yl 2-methylprop-2-enoic acid	Generator

Chemical Formula

C₂₃H₃₀O₇

Average Mass

418.4860 Da

Monoisotopic Mass

418.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCC2OC(=O)C3(CO)CC4OC33CC2(O)C1(C)C(OC(=O)C(C)=C)C3=C4C

InChI Identifier

InChI=1S/C23H30O7/c1-11(2)18(25)29-17-16-13(4)14-8-21(10-24)19(26)28-15-7-6-12(3)20(17,5)22(15,27)9-23(16,21)30-14/h12,14-15,17,24,27H,1,6-10H2,2-5H3

InChI Key

CLGSNTIARXYWGA-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
Ligularia sagitta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Organic oxygen 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

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

162952875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate (NP0235556)

MOL for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

3D MOL for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

3D SDF for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

3D-SDF for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

PDB for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

3D PDB for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

SMILES for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

INCHI for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

Structure for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)

3D Structure for NP0235556 (13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.1³,¹⁵.0⁵,¹⁵.0⁸,¹³]heptadec-1-en-16-yl 2-methylprop-2-enoate)