NP-MRD: Showing NP-Card for 6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one (NP0235960)

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Record Information

Version

2.0

Created at

2022-09-06 18:44:34 UTC

Updated at

2022-09-06 18:44:34 UTC

NP-MRD ID

NP0235960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one

Description

(+)-Neocitreoviridin belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one was first documented in 2019 (PMID: 31382398). Based on a literature review very few articles have been published on (+)-neocitreoviridin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220442D          

 29 30  0  0  1  0            999 V2000
    9.8094    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365    1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335    2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    6.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    7.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    6.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3339    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    5.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7833    4.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    5.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5596    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    5.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    6.2585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4338    6.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    3.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
  8 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
    8.8682   -0.8020   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -0.4616   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475   -0.3465   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.5680   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -0.4452   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.6391   -2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -0.1315   -0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    0.0996    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.4478    2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    0.6029    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.4559    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.5897    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.7471    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424    0.5890    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    0.2389   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.0069   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1283   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    0.3375   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2012    1.7638   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.4919    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106   -0.6505    0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8883   -2.0858    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178   -0.4082   -0.8033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1541    0.6849   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -1.5870   -1.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -0.1238   -1.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0261    0.8533   -2.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267   -0.0184    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    0.2150    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6611    0.0019   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -1.7968   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9678   -0.9134   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -0.8283   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.5997    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.8797    3.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.1798    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.8943    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.0254    3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    0.7485    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.8536   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.9383   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.1290   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -0.1426   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    2.2525   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    1.8035    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    2.3636   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -0.0150    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -2.4255    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777   -2.1685    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -2.7992    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319    1.1591   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1794    0.2814   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    1.4594   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -2.0005   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.0695   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450    0.9041   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1498    1.2692    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113   -0.1775    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -0.4283    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 17  1  6
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  3  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  6
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv1652309062220442D          

 29 30  0  0  1  0            999 V2000
    9.8094    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365    1.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335    2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6856    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    6.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    6.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    7.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    6.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3339    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    5.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7833    4.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    5.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5596    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    5.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    6.2585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4338    6.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    3.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
  8 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)OC(C=CC=CC=C\C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7?,11-9?,12-10?,15-14-/t17-,21+,22+,23+/m1/s1

> <INCHI_KEY>
JLSVDPQAIKFBTO-AIHYNYPSSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.487

> <EXACT_MASS>
402.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.70442956266322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(7Z)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <JCHEM_LOGP>
2.4590114166666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.027781536676851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600983692839542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.662280515270547

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.01279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[(7Z)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.311   3.023   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.835   4.488   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.329   4.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.298   3.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.792   3.984   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.761   2.839   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.316   5.448   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.346   6.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.871   8.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.364   8.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.888   9.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.382  10.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.906  11.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.400  11.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.924  13.412   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.954  14.556   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.417  13.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.387  12.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.357  13.732   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.633  11.682   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.157  10.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.062   8.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.617  10.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.778   8.686   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.111   9.898   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.141  11.682   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.677  12.158   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.853   6.273   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.883   7.417   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   18   27                                                  
CONECT   27   26                                                            
CONECT   28    8    3   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₆

Average Mass

402.4870 Da

Monoisotopic Mass

402.20424 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(C=CC=CC=C\C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)=C1C

InChI Identifier

InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7?,11-9?,12-10?,15-14-/t17-,21+,22+,23+/m1/s1

InChI Key

JLSVDPQAIKFBTO-AIHYNYPSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Alkyl aryl ether
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
1,2-diol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li J, Wang Y, Hao X, Li S, Jia J, Guan Y, Peng Z, Bi H, Xiao C, Cen S, Gan M: Broad-Spectrum Antiviral Natural Products from the Marine-Derived Penicillium sp. IMB17-046. Molecules. 2019 Aug 2;24(15). pii: molecules24152821. doi: 10.3390/molecules24152821. [PubMed:31382398 ]
LOTUS database [Link]

Showing NP-Card for 6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one (NP0235960)

MOL for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

3D MOL for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

3D SDF for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

3D-SDF for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

PDB for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

3D PDB for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

SMILES for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

INCHI for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

Structure for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)

3D Structure for NP0235960 (6-[(7z)-8-[(2s,3r,4r,5r)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one)