NP-MRD: Showing NP-Card for capillobenzopyranol (NP0035294)

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Record Information

Version

1.0

Created at

2021-06-20 18:46:48 UTC

Updated at

2021-06-30 00:06:11 UTC

NP-MRD ID

NP0035294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

capillobenzopyranol

Provided By

JEOL Database JEOL Logo

Description

Capilobenzopyranol belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. capillobenzopyranol is found in Sinularia capillosa. It was first documented in 2010 (Cheng, S. -Y., et al.). Based on a literature review very few articles have been published on Capilobenzopyranol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120463D          

 51 53  0  0  0  0            999 V2000
   -1.9249    2.4990    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.3452    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.3958    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.2651   -1.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2766    0.8294   -1.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7559    0.7238   -2.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2070    1.2225   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    1.5877   -3.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.1189   -4.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.2948   -5.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -0.8425   -6.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.2030   -6.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.7479   -7.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -3.0374   -5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -4.5000   -5.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -2.4790   -4.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.1175   -4.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.6807   -3.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.3054    2.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0147    2.3754    3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    2.6287    3.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    3.8142    4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    4.4935    5.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    4.1952    4.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    3.3327    3.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6202    2.5442   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -0.3896    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.7492   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660    0.6217   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5897    5.0171    4.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 10  2  0  0  0  0
 20 19  1  0  0  0  0
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  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
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  5 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
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    0.6698   -3.0374   -5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2910   -2.4790   -4.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.1175   -4.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2866    2.6287    3.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    3.8142    4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    4.4935    5.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8413    3.3327    3.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    3.4511    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 10  2  0
 20 19  1  0
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M  END


  Mrv1652306202120463D          

 51 53  0  0  0  0            999 V2000
   -1.9249    2.4990    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.3452    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.3958    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2070    1.2225   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    1.5877   -3.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2267   -0.8425   -6.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5284    4.1453    6.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    5.5784    5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    4.2880    4.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    5.0171    4.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 10  2  0  0  0  0
 20 19  1  0  0  0  0
  6 18  1  0  0  0  0
 19  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 25 20  1  0  0  0  0
 11 12  2  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 14 16  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  1  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 16 44  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 13 40  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 21 47  1  0  0  0  0
 24 51  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(O[C@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C2=C([H])C(=C([H])O2)C([H])([H])[H])C([H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O3/c1-15(10-19-11-16(2)14-24-19)6-5-8-22(4)9-7-18-13-20(23)17(3)12-21(18)25-22/h6-7,9,11-14,23H,5,8,10H2,1-4H3/b15-6+/t22-/m1/s1

> <INCHI_KEY>
VSUOGDPUZWQBKJ-KSBRZHAFSA-N

> <FORMULA>
C22H26O3

> <MOLECULAR_WEIGHT>
338.447

> <EXACT_MASS>
338.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67446028297627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,7-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2H-chromen-6-ol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.817526501666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.186220798713142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798107689075701

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
103.4812

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,7-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]chromen-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.9249    2.4990    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.3452    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.3958    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.2651   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.8294   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.7238   -2.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2070    1.2225   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    1.5877   -3.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.1189   -4.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.2948   -5.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -0.8425   -6.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.2030   -6.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.7479   -7.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -3.0374   -5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -4.5000   -5.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -2.4790   -4.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.1175   -4.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.6807   -3.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.3054    2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.3754    3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    2.6287    3.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    3.8142    4.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    4.4935    5.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    4.1952    4.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    3.3327    3.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    3.4511    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    2.4276    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    2.5442   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -0.3896    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.7492   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -0.8001   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.8771   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.2733   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6217   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.2719   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    1.1219   -3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    2.6427   -3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429    1.7582   -5.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -0.2067   -6.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -2.0509   -8.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -4.6403   -6.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -4.9883   -5.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -5.0027   -5.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -3.1015   -3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.3373    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.3527    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.0309    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    4.1453    6.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    5.5784    5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    4.2880    4.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    5.0171    4.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 17 10  2  0
 20 19  1  0
  6 18  1  0
 19  2  1  0
 10 11  1  0
  2  3  2  0
  8  9  2  0
  3  4  1  0
  4  5  1  0
 25 20  1  0
 11 12  2  0
  9 10  1  0
 12 14  1  0
 17 18  1  0
 14 16  2  0
 20 21  2  0
 21 22  1  0
 22 24  2  0
 24 25  1  0
 16 17  1  0
 22 23  1  0
  2  1  1  0
 14 15  1  0
  6  5  1  1
  6  8  1  0
  6  7  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 16 44  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 13 40  1  0
 19 45  1  0
 19 46  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
 21 47  1  0
 24 51  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.925   2.499   0.181  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.313   1.345   0.931  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.532   0.396   0.377  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.131   0.265  -1.069  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.277   0.829  -1.300  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.756   0.724  -2.767  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.207   1.222  -2.855  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.902   1.588  -3.671  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.261   1.119  -4.745  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.399  -0.295  -5.055  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.227  -0.843  -6.180  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.087  -2.203  -6.459  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.694  -2.748  -7.556  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.670  -3.037  -5.631  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.816  -4.500  -5.933  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.291  -2.479  -4.507  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.159  -1.117  -4.222  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.799  -0.681  -3.097  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.651   1.305   2.414  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.015   2.375   3.232  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.287   2.629   3.612  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.261   3.814   4.397  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.409   4.494   5.039  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.064   4.195   4.441  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.841   3.333   3.739  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.631   3.451   0.634  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.017   2.428   0.207  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.620   2.544  -0.868  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.131  -0.390   1.019  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.862   0.749  -1.723  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.159  -0.800  -1.328  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.311   1.877  -0.971  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.973   0.273  -0.657  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.866   0.622  -2.217  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.300   2.272  -2.554  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.594   1.122  -3.876  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.819   2.643  -3.423  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.343   1.758  -5.378  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.819  -0.207  -6.831  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.180  -2.051  -8.025  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.285  -4.640  -6.912  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.164  -4.988  -5.926  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.443  -5.003  -5.189  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.885  -3.102  -3.842  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.360   0.337   2.843  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.742   1.353   2.524  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.148   2.031   3.348  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.528   4.145   6.070  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.264   5.578   5.056  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.338   4.288   4.498  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.590   5.017   4.907  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2   19    3    1                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6   18    5    8    7                                             
CONECT    7    6   34   35   36                                             
CONECT    8    9    6   37                                                  
CONECT    9    8   10   38                                                  
CONECT   10   17   11    9                                                  
CONECT   11   10   12   39                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   40                                                       
CONECT   14   12   16   15                                                  
CONECT   15   14   41   42   43                                             
CONECT   16   14   17   44                                                  
CONECT   17   10   18   16                                                  
CONECT   18    6   17                                                       
CONECT   19   20    2   45   46                                             
CONECT   20   19   25   21                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   48   49   50                                             
CONECT   24   22   25   51                                                  
CONECT   25   20   24                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -1.9249    2.4990    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.3452    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.3958    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    0.2651   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.8294   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.7238   -2.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2070    1.2225   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    1.5877   -3.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.1189   -4.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -0.2948   -5.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -0.8425   -6.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -2.2030   -6.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.7479   -7.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -3.0374   -5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -4.5000   -5.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -2.4790   -4.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.1175   -4.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -0.6807   -3.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    1.3054    2.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660    0.6217   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.2719   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    1.1219   -3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    2.6427   -3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4432   -5.0027   -5.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -3.1015   -3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.3373    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.3527    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.0309    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Capillobenzopyranol	MeSH

Chemical Formula

C₂₂H₂₆O₃

Average Mass

338.4470 Da

Monoisotopic Mass

338.18819 Da

IUPAC Name

(2R)-2,7-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2H-chromen-6-ol

Traditional Name

(2R)-2,7-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]chromen-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(O[C@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C2=C([H])C(=C([H])O2)C([H])([H])[H])C([H])=C1C([H])([H])[H]

InChI Identifier

InChI=1S/C22H26O3/c1-15(10-19-11-16(2)14-24-19)6-5-8-22(4)9-7-18-13-20(23)17(3)12-21(18)25-22/h6-7,9,11-14,23H,5,8,10H2,1-4H3/b15-6+/t22-/m1/s1

InChI Key

VSUOGDPUZWQBKJ-KSBRZHAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia capillosa	JEOL database	Cheng, S. -Y., et al, J. Nat. Prod. 73, 771 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
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	5.78	ALOGPS
logP	5.82	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.48 m³·mol⁻¹	ChemAxon
Polarizability	39.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

24671865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46886865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng, S. -Y., et al. (2010). Cheng, S. -Y., et al, J. Nat. Prod. 73, 771 (2010). J. Nat. Prod..

Showing NP-Card for capillobenzopyranol (NP0035294)

MOL for NP0035294 (capillobenzopyranol)

3D MOL for NP0035294 (capillobenzopyranol)

3D SDF for NP0035294 (capillobenzopyranol)

3D-SDF for NP0035294 (capillobenzopyranol)

PDB for NP0035294 (capillobenzopyranol)

3D PDB for NP0035294 (capillobenzopyranol)

SMILES for NP0035294 (capillobenzopyranol)

INCHI for NP0035294 (capillobenzopyranol)

Structure for NP0035294 (capillobenzopyranol)

3D Structure for NP0035294 (capillobenzopyranol)