NP-MRD: Showing NP-Card for 2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate (NP0327736)

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Record Information

Version

2.0

Created at

2022-09-12 10:35:17 UTC

Updated at

2022-09-12 10:35:17 UTC

NP-MRD ID

NP0327736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate

Description

2-(Acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]Nonadec-13-en-18-yl benzoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-(Acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]Nonadec-13-en-18-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515392D          

 47 53  0  0  0  0            999 V2000
    3.3418   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6782   -2.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5048    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 41 47  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231515392D          

 47 53  0  0  0  0            999 V2000
    3.3418   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -3.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -2.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267   -1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256    0.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   -2.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -2.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -5.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -3.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    4.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  5  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 24 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC12COC1CC1OC(OC3C(O)C4=C(C)C(O)CC4(C(OC(=O)C4=CC=CC=C4)C2C13C)C(C)(C)O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O11/c1-18-23(39)16-35(33(3,4)42)26(18)27(40)29-34(5)24(44-32(46-29)21-11-13-22(38)14-12-21)15-25-36(17-43-25,47-19(2)37)28(34)30(35)45-31(41)20-9-7-6-8-10-20/h6-14,23-25,27-30,32,38-40,42H,15-17H2,1-5H3

> <INCHI_KEY>
AVBFIJHUOKVCCJ-UHFFFAOYSA-N

> <FORMULA>
C36H42O11

> <MOLECULAR_WEIGHT>
650.721

> <EXACT_MASS>
650.272712172

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.67071593105284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.456731161666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.471383345770565

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440876007656364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952400098485012

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
166.10479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.238  -7.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.938  -6.634   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.146  -6.813   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.999  -4.871   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.775  -3.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.985  -4.418   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.663  -3.627   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.454  -2.306   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.478  -0.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.823  -0.017   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.847   1.523   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.193   2.272   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.514   1.481   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.490  -0.058   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.915  -0.643   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.276   0.252   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.346  -2.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.817  -2.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.246  -1.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.839  -4.117   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.463  -4.313   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.382  -4.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.459  -3.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.921  -3.472   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.123  -5.126   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.221  -5.705   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.465  -4.890   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.000  -7.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.157  -8.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.855  -9.975   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.396 -10.468   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.240  -9.452   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.542  -7.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.892  -2.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.145  -0.808   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.997  -1.949   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.007  -5.404   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.086  -7.186   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.550  -5.071   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.820  -5.744   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.217   3.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.895   4.603   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.920   6.142   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.265   6.892   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.290   8.491   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.587   6.101   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.563   4.561   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24   37                                             
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   24    5   35                                                  
CONECT   35   34   10   14   36                                             
CONECT   36   35                                                            
CONECT   37   23   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   12   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0,.0,.0,]nonadec-13-en-18-yl benzoic acid	Generator
2-(Acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoic acid	Generator

Chemical Formula

C₃₆H₄₂O₁₁

Average Mass

650.7210 Da

Monoisotopic Mass

650.27271 Da

IUPAC Name

2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate

Traditional Name

2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC12COC1CC1OC(OC3C(O)C4=C(C)C(O)CC4(C(OC(=O)C4=CC=CC=C4)C2C13C)C(C)(C)O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H42O11/c1-18-23(39)16-35(33(3,4)42)26(18)27(40)29-34(5)24(44-32(46-29)21-11-13-22(38)14-12-21)15-25-36(17-43-25,47-19(2)37)28(34)30(35)45-31(41)20-9-7-6-8-10-20/h6-14,23-25,27-30,32,38-40,42H,15-17H2,1-5H3

InChI Key

AVBFIJHUOKVCCJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Meta-dioxane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary alcohol
Cyclic alcohol
Oxetane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.75	ALOGPS
logP	2.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	166.1 m³·mol⁻¹	ChemAxon
Polarizability	66.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

74959354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate (NP0327736)

MOL for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

3D MOL for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

3D SDF for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

3D-SDF for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

PDB for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

3D PDB for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

SMILES for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

INCHI for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

Structure for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)

3D Structure for NP0327736 (2-(acetyloxy)-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.0²,⁵.0⁷,¹⁹.0¹³,¹⁷]nonadec-13-en-18-yl benzoate)