NP-MRD: Showing NP-Card for (6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol (NP0306166)

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Record Information

Version

2.0

Created at

2022-09-10 22:28:38 UTC

Updated at

2022-09-10 22:28:38 UTC

NP-MRD ID

NP0306166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol

Description

Paralycolin A belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol is found in Clusia paralicola. Based on a literature review very few articles have been published on Paralycolin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200282D          

 26 29  0  0  1  0            999 V2000
    2.4304   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5401   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    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
  4  2  1  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
  4 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 16 26  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.5746   -2.1593   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -1.9077   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -2.9652    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.6173   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8331    0.5450   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    1.7624    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.9188    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    3.0562    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    4.0503    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    3.9153    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    4.9584    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    2.7615    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.5654   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.7678    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.9314    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -0.0428    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -1.2145   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -1.4582   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -2.6722   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.4578   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -2.2147   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -2.0352   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.8032   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -1.0380    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -0.1697   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.1223    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -1.4525   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -3.1221   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -3.9800    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -3.0257    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -2.7603    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.3919    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    0.4661   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.7288   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    3.2308    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    4.9786    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    4.9014    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    3.2432   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    1.8747    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -3.0474   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -3.1502   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -2.8567   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -2.0932    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -0.7194    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -0.4280    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.5134   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.4512   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -0.9599   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
 12  6  1  0
 20 14  1  0
 26 16  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
  4 32  1  1
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 19 40  1  0
M  END


  Mrv1652309112200282D          

 26 29  0  0  1  0            999 V2000
    2.4304   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5401   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    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
  4  2  1  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
  4 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC2=C(C=CC(O)=C2O)C2=CC3=C(C=CC(C)(C)O3)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O4/c1-11(2)14-9-16-12(5-6-17(23)20(16)24)15-10-18-13(21(25)19(14)15)7-8-22(3,4)26-18/h5-8,10,14,23-25H,1,9H2,2-4H3/t14-/m0/s1

> <INCHI_KEY>
XPJMASVUCPNANE-AWEZNQCLSA-N

> <FORMULA>
C22H22O4

> <MOLECULAR_WEIGHT>
350.414

> <EXACT_MASS>
350.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97731828534351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-2H-1-oxatetraphene-5,8,9-triol

> <JCHEM_LOGP>
4.844476537666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.527124302723182

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83208679283158

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9170512054434825

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
103.28620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.537  -1.212   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.024  -1.503   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.016  -0.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.520  -2.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.008  -3.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.024  -6.742   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.016  -3.832   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.041  -3.832   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.545  -2.377   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.065  -7.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.586  -7.568   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.089  -8.864   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.553  -7.615   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14    4                                                  
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₄

Average Mass

350.4140 Da

Monoisotopic Mass

350.15181 Da

IUPAC Name

(6S)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-2H-1-oxatetraphene-5,8,9-triol

Traditional Name

(6S)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC2=C(C=CC(O)=C2O)C2=CC3=C(C=CC(C)(C)O3)C(O)=C12

InChI Identifier

InChI=1S/C22H22O4/c1-11(2)14-9-16-12(5-6-17(23)20(16)24)15-10-18-13(21(25)19(14)15)7-8-22(3,4)26-18/h5-8,10,14,23-25H,1,9H2,2-4H3/t14-/m0/s1

InChI Key

XPJMASVUCPNANE-AWEZNQCLSA-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
Clusia paralicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Phenanthrene
Naphthopyran
2,2-dimethyl-1-benzopyran
1-benzopyran
Naphthalene
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Oxacycle
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	4.84	ChemAxon
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.29 m³·mol⁻¹	ChemAxon
Polarizability	38.98 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015838

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

102441753

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol (NP0306166)

MOL for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

3D MOL for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

3D SDF for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

3D-SDF for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

PDB for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

3D PDB for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

SMILES for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

INCHI for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

Structure for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)

3D Structure for NP0306166 ((6s)-2,2-dimethyl-6-(prop-1-en-2-yl)-6,7-dihydro-1-oxatetraphene-5,8,9-triol)