NP-MRD: Showing NP-Card for 11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one (NP0202569)

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Record Information

Version

2.0

Created at

2022-09-04 21:48:42 UTC

Updated at

2022-09-04 21:48:42 UTC

NP-MRD ID

NP0202569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one

Description

2-Propylphenol, also known as fema 3522, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Propylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propylphenol is a medicinal, phenolic, and smoky tasting compound. 11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one is found in Artocarpus altilis, Artocarpus nobilis and Artocarpus scortechinii. Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307302D          

 32 36  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
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 17  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
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 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
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 24 13  2  0  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25  6  1  0  0  0  0
 26 14  1  0  0  0  0
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 28 16  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
   -3.4983   -2.3103   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.1663   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6385   -0.2710    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.1125    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4257   -3.1427    2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4278   -0.0975   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    0.7834    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.8882   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    0.7915   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.7188   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    1.2467   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    2.3399   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.5671   -1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    3.2706   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748    3.1321   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8339    1.4034    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3434   -1.9283   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -0.9105   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.4233   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    1.5429   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2650    4.1143   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167    3.9049   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    1.2151    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0
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  7 24  1  0
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 31 54  1  0
 29 53  1  0
 27 52  1  0
 26 51  1  0
M  END


  Mrv0541 05061307302D          

 32 36  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
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 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
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 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
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 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3

> <INCHI_KEY>
ZIYAGIMFLYOZDS-UHFFFAOYSA-N

> <FORMULA>
C25H22O7

> <MOLECULAR_WEIGHT>
434.438

> <EXACT_MASS>
434.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43099323466929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.419954236666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.892409609040453

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.26366809858807

> <JCHEM_PKA_STRONGEST_BASIC>
-4.812599756636185

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
120.35999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.195   5.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.185   3.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   11                                                       
CONECT    6    5   25                                                       
CONECT    7   12   13                                                       
CONECT    8   14   16                                                       
CONECT    9   15   17                                                       
CONECT   10    1    2   12                                                  
CONECT   11    5   17   23                                                  
CONECT   12    7   10   18                                                  
CONECT   13    7   21   24                                                  
CONECT   14    8   19   26                                                  
CONECT   15    9   20   27                                                  
CONECT   16    8   22   28                                                  
CONECT   17    9   11   32                                                  
CONECT   18   12   19   22                                                  
CONECT   19   14   18   24                                                  
CONECT   20   15   21   23                                                  
CONECT   21   13   20   29                                                  
CONECT   22   16   18   30                                                  
CONECT   23   11   20   31                                                  
CONECT   24   13   19   31                                                  
CONECT   25    3    4    6   32                                             
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23   24                                                       
CONECT   32   17   25                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Value	Source
1-(2-Hydroxyphenyl)propane	HMDB
1-Hydroxy-2-N-propylbenzene	HMDB
1-Hydroxy-2-propylbenzene	HMDB
2-N-Propylphenol	HMDB
2-Propyl-phenol	HMDB
FEMA 3522	HMDB
O-N-Propylphenol	HMDB
O-Propyl-phenol	HMDB
O-Propylphenol	HMDB
8,9-dihydro-6,10,11,13-Tetrahydroxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-H]xanthen-7-one, 9ci	HMDB
KB 1	HMDB
Artobiloxanthone	MeSH

Chemical Formula

C₂₅H₂₂O₇

Average Mass

434.4380 Da

Monoisotopic Mass

434.13655 Da

IUPAC Name

11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

Traditional Name

11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(O)=C(O)C=C2O

InChI Identifier

InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3

InChI Key

ZIYAGIMFLYOZDS-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
Artocarpus altilis	LOTUS Database	35616633
Artocarpus nobilis	LOTUS Database	35616633
Artocarpus scortechinii King	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.31	ALOGPS
logP	4.42	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	120.36 m³·mol⁻¹	ChemAxon
Polarizability	45.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032624

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010568

KNApSAcK ID

Not Available

Chemspider ID

12050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one (NP0202569)

MOL for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

3D MOL for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

3D SDF for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

3D-SDF for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

PDB for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

3D PDB for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

SMILES for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

INCHI for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

Structure for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)

3D Structure for NP0202569 (11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(14),3,5,9,11,17,19,21-octaen-13-one)