NP-MRD: Showing NP-Card for photinide Y (NP0043124)

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Record Information

Version

1.0

Created at

2021-06-21 00:36:50 UTC

Updated at

2021-06-30 00:18:38 UTC

NP-MRD ID

NP0043124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

photinide Y

Provided By

JEOL Database JEOL Logo

Description

Photinide Y belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. photinide Y is found in Cochlibolus miyabeanus. It was first documented in 2021 (PMID: 34610536). Based on a literature review a significant number of articles have been published on Photinide Y (PMID: 34610129) (PMID: 34610007) (PMID: 34609774) (PMID: 34609658).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102363D          

 38 40  0  0  0  0            999 V2000
   -4.0644   -3.4404    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.9156    1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.5661    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.6406    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.7427    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2315    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3125    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.0526    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.7120    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -2.8883    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.5799   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.6985   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -2.0429   -1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0007   -2.6055   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.4649   -1.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9649    1.6769   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    2.7369   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.9000   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.2559   -2.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0343    0.8527   -2.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5814    0.8814   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.6260    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.2285    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -4.5273    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -3.0612    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.9573    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    1.4376    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    2.2929    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.9533   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.7280   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -3.0428   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.2191   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.9038   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.2374   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.1891   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.2851   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.5023   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.1255   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 32  1  6  0  0  0
  3  4  2  0  0  0  0
  8  7  2  0  0  0  0
  7 22  1  0  0  0  0
 22 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  0  0  0  0
 11 12  2  0  0  0  0
 20 35  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0644   -3.4404    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.9156    1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.5661    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.6406    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.7427    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2315    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3125    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.0526    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.7120    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -2.8883    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.5799   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.6985   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -2.0429   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -2.6055   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.4649   -1.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9649    1.6769   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    2.7369   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.9000   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.2559   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    0.8527   -2.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5814    0.8814   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.6260    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.2285    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -4.5273    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -3.0612    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.9573    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    1.4376    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    2.2929    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.9533   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.7280   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -3.0428   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.2191   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.9038   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.2374   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.1891   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.2851   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.5023   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.1255   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 15 20  1  0
 20 21  1  0
 20 19  1  0
 19 17  1  0
 17 16  1  0
 12 13  1  0
 16 15  1  0
 13 14  1  0
 12 15  1  0
 15 32  1  6
  3  4  2  0
  8  7  2  0
  7 22  1  0
 22 11  1  0
 11  9  1  0
  9  8  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  9 10  2  0
  5  6  2  0
  6  7  1  0
  8  3  1  0
 11 12  2  0
 20 35  1  6
 19 33  1  0
 19 34  1  0
 21 36  1  0
 21 37  1  0
 21 38  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652306212102363D          

 38 40  0  0  0  0            999 V2000
   -4.0644   -3.4404    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.9156    1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.5661    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.6406    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.7427    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2315    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3125    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.0526    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.7120    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -2.8883    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.5799   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.6985   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -2.0429   -1.3072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0007   -2.6055   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.4649   -1.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9649    1.6769   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    2.7369   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.9000   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.2559   -2.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0343    0.8527   -2.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5814    0.8814   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.6260    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.2285    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -4.5273    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -3.0612    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.9573    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    1.4376    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    2.2929    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.9533   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.7280   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -3.0428   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.2191   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.9038   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.2374   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.1891   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.2851   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.5023   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.1255   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 32  1  6  0  0  0
  3  4  2  0  0  0  0
  8  7  2  0  0  0  0
  7 22  1  0  0  0  0
 22 11  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  0  0  0  0
 11 12  2  0  0  0  0
 20 35  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C1\OC2=C(C1=O)C(OC([H])([H])[H])=C([H])C([H])=C2[H])\[C@]1([H])OC(=O)C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-8-6-12(18)22-15(8)9(7-17)16-14(19)13-10(20-2)4-3-5-11(13)21-16/h3-5,8,15,17H,6-7H2,1-2H3/b16-9-/t8-,15+/m0/s1

> <INCHI_KEY>
MZQDVARUQLLSGL-ZDZYOYBQSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.298

> <EXACT_MASS>
304.094688235

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.38849931743642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-{2-hydroxy-1-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]ethylidene}-4-methoxy-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.6027863070000002

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.92401951114979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8320338658230826

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
77.4345

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-{2-hydroxy-1-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]ethylidene}-4-methoxy-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0644   -3.4404    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.9156    1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.5661    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.6406    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.7427    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2315    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3125    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.0526    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.7120    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -2.8883    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.5799   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.6985   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -2.0429   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -2.6055   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.4649   -1.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9649    1.6769   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    2.7369   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.9000   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.2559   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    0.8527   -2.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5814    0.8814   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.6260    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.2285    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -4.5273    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -3.0612    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.9573    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    1.4376    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    2.2929    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.9533   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.7280   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -3.0428   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.2191   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.9038   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.2374   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.1891   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.2851   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.5023   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.1255   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 15 20  1  0
 20 21  1  0
 20 19  1  0
 19 17  1  0
 17 16  1  0
 12 13  1  0
 16 15  1  0
 13 14  1  0
 12 15  1  0
 15 32  1  6
  3  4  2  0
  8  7  2  0
  7 22  1  0
 22 11  1  0
 11  9  1  0
  9  8  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  9 10  2  0
  5  6  2  0
  6  7  1  0
  8  3  1  0
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 21 36  1  0
 21 37  1  0
 21 38  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.064  -3.440   2.451  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.934  -2.916   1.767  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.757  -1.566   1.789  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.582  -0.641   2.442  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.302   0.743   2.400  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.194   1.232   1.707  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.390   0.313   1.069  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.664  -1.053   1.111  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619  -1.712   0.330  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.495  -2.888   0.058  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.257  -0.580  -0.109  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.364  -0.699  -0.870  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.887  -2.043  -1.307  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.001  -2.606  -2.259  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.205   0.465  -1.348  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.965   1.677  -0.626  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.264   2.737  -1.432  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.269   3.900  -1.065  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.617   2.256  -2.809  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.034   0.853  -2.817  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.581   0.881  -3.305  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.266   0.626   0.345  0.00  0.00           O+0
HETATM   23  H   UNK     0      -4.009  -3.228   3.523  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.057  -4.527   2.325  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.997  -3.061   2.021  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.459  -0.957   2.999  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.962   1.438   2.918  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.972   2.293   1.670  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.867  -1.953  -1.787  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.019  -2.728  -0.462  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.300  -3.043  -1.729  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.259   0.219  -1.149  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.183   2.904  -3.574  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.708   2.237  -2.901  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.605   0.189  -3.476  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.529   1.285  -4.322  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.055   1.502  -2.666  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.154  -0.126  -3.335  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   28                                                  
CONECT    7    8   22    6                                                  
CONECT    8    7    9    3                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   22    9   12                                                  
CONECT   12   13   15   11                                                  
CONECT   13   12   14   29   30                                             
CONECT   14   13   31                                                       
CONECT   15   20   16   12   32                                             
CONECT   16   17   15                                                       
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   17   33   34                                             
CONECT   20   15   21   19   35                                             
CONECT   21   20   36   37   38                                             
CONECT   22    7   11                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29   13                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   21                                                            
CONECT   38   21                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

RDKit          3D

38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0644   -3.4404    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -2.9156    1.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.5661    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.6406    2.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.7427    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2315    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.3125    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -1.0526    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.7120    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -2.8883    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.5799   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.6985   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -2.0429   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -2.6055   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.4649   -1.3483 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9649    1.6769   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    2.7369   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.9000   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.2559   -2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    0.8527   -2.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5814    0.8814   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.6260    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.2285    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -4.5273    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -3.0612    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.9573    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    1.4376    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    2.2929    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.9533   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.7280   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -3.0428   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.2191   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.9038   -3.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.2374   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.1891   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    1.2851   -4.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.5023   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.1255   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 15 20  1  0
 20 21  1  0
 20 19  1  0
 19 17  1  0
 17 16  1  0
 12 13  1  0
 16 15  1  0
 13 14  1  0
 12 15  1  0
 15 32  1  6
  3  4  2  0
  8  7  2  0
  7 22  1  0
 22 11  1  0
 11  9  1  0
  9  8  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  9 10  2  0
  5  6  2  0
  6  7  1  0
  8  3  1  0
 11 12  2  0
 20 35  1  6
 19 33  1  0
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 21 36  1  0
 21 37  1  0
 21 38  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₆

Average Mass

304.2980 Da

Monoisotopic Mass

304.09469 Da

IUPAC Name

(2Z)-2-{2-hydroxy-1-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]ethylidene}-4-methoxy-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2Z)-2-{2-hydroxy-1-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]ethylidene}-4-methoxy-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=C1\OC2=C(C1=O)C(OC([H])([H])[H])=C([H])C([H])=C2[H])\[C@]1([H])OC(=O)C([H])([H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H16O6/c1-8-6-12(18)22-15(8)9(7-17)16-14(19)13-10(20-2)4-3-5-11(13)21-16/h3-5,8,15,17H,6-7H2,1-2H3/b16-9-/t8-,15+/m0/s1

InChI Key

MZQDVARUQLLSGL-ZDZYOYBQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Cochlibolus miyabeanus	JEOL database	Yasumura, R., et al, Tetrahedron 68, 7991 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
Anisole
Aryl ketone
Phenol ether
Alkyl aryl ether
Benzenoid
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	1.44	ALOGPS
logP	0.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.43 m³·mol⁻¹	ChemAxon
Polarizability	30.39 Å³	ChemAxon
Number of Rings	3	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

Not Available

Chemspider ID

78436638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66575606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Devecki KL, Kozyr S, Crandall M, Yorkgitis BK: Evaluation of an Expedited Trauma Transfer Protocol: Right Place, Right Time. J Surg Res. 2021 Oct 2;269:229-233. doi: 10.1016/j.jss.2021.08.022. [PubMed:34610536 ]
Stokes T, Mei Y, Seo F, McKendry J, McGlory C, Phillips SM: Dairy and Dairy Alternative Supplementation Increase Integrated Myofibrillar Protein Synthesis Rates, and are Further Increased when Combined with Walking in Healthy Older Women. J Nutr. 2021 Oct 5. pii: 6381698. doi: 10.1093/jn/nxab358. [PubMed:34610129 ]
Mikaty G, Coullon H, Fiette L, Pizarro-Cerda J, Carniel E: The invasive pathogen Yersinia pestis disrupts host blood vasculature to spread and provoke hemorrhages. PLoS Negl Trop Dis. 2021 Oct 5;15(10):e0009832. doi: 10.1371/journal.pntd.0009832. eCollection 2021 Oct. [PubMed:34610007 ]
Blokker E, Sun X, Poater J, van der Schuur JM, Hamlin TA, Bickelhaupt FM: The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength. Chemistry. 2021 Nov 11;27(63):15616-15622. doi: 10.1002/chem.202103544. Epub 2021 Oct 19. [PubMed:34609774 ]
Gatto A, Gambacorta A, Ferretti S, Coretti G, Curatola A, Covino M, Chiaretti A: IBI Score to Improve Clinical Practice in Newborns and Infants PubMed:34609658 ]
Yasumura, R., et al. (2012). Yasumura, R., et al, Tetrahedron 68, 7991 (2012). Tetrahedron.

Showing NP-Card for photinide Y (NP0043124)

MOL for NP0043124 (photinide Y)

3D MOL for NP0043124 (photinide Y)

3D SDF for NP0043124 (photinide Y)

3D-SDF for NP0043124 (photinide Y)

PDB for NP0043124 (photinide Y)

3D PDB for NP0043124 (photinide Y)

SMILES for NP0043124 (photinide Y)

INCHI for NP0043124 (photinide Y)

Structure for NP0043124 (photinide Y)

3D Structure for NP0043124 (photinide Y)