NP-MRD: Showing NP-Card for flavalin J (NP0040445)

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Record Information

Version

2.0

Created at

2021-06-20 22:36:30 UTC

Updated at

2021-06-30 00:14:21 UTC

NP-MRD ID

NP0040445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flavalin J

Provided By

JEOL Database JEOL Logo

Description

Flavalin J belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. flavalin J is found in Lemnalia flava. flavalin J was first documented in 2011 (Su, J.-H., et al.). Based on a literature review very few articles have been published on Flavalin J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100363D          

 38 39  0  0  0  0            999 V2000
   -1.8493    3.9618    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.7074    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.6782    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.4888    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2517    1.4225   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1877    2.6654   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.0694   -0.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750   -0.2401    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -1.3075   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.3642    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.9086    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1751    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7132    4.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8680    3.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4020    0.3322    2.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670    0.6515    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1409    1.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0933   -0.9317    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    4.2858   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    4.7607    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.7734    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.6964   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6759   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.5806   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.9920   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.8832    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.3620    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.1369    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.2395    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.7675    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6334    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.1818    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.5042    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    0.9076    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.2038    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.6119   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.1382   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8890    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 15 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  6  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 10  8  1  0  0  0  0
  2  1  1  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  1  0  0  0
 11 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  1  0  0  0
  5 23  1  6  0  0  0
  4 22  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  6 24  1  0  0  0  0
  9 28  1  0  0  0  0
M  END

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.8493    3.9618    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.7074    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.6782    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.4888    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2517    1.4225   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1877    2.6654   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.0694   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.2401    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -1.3075   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.3642    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.9086    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1751    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7132    4.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8680    3.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.3322    2.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670    0.6515    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1409    1.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0933   -0.9317    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    4.2858   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    4.7607    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.7734    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.6964   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6759   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.5806   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.9920   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.8832    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.3620    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.1369    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.2395    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.7675    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6334    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.1818    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.5042    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    0.9076    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.2038    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.6119   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.1382   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8890    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  5  4  1  0
 15 17  1  0
 10 11  2  0
 10 17  1  0
 15 16  1  0
 17 18  1  6
 12 14  1  0
 12 13  2  0
 12 11  1  0
  4  2  1  0
 14 15  1  0
  2  3  2  0
 10  8  1  0
  2  1  1  0
 17  4  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  1
 11 29  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  1
  5 23  1  6
  4 22  1  6
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 24  1  0
  9 28  1  0
M  END


  Mrv1652306212100363D          

 38 39  0  0  0  0            999 V2000
   -1.8493    3.9618    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.7074    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.6782    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.4888    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2517    1.4225   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1877    2.6654   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.0694   -0.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0750   -0.2401    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -1.3075   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.3642    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.9086    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1751    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7132    4.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8680    3.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4020    0.3322    2.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670    0.6515    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1409    1.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0933   -0.9317    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    4.2858   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    4.7607    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.7734    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.6964   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6759   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.5806   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.9920   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.8832    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.3620    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.1369    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.2395    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.7675    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6334    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.1818    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.5042    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    0.9076    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.2038    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.6119   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.1382   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8890    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 15 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  6  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 10  8  1  0  0  0  0
  2  1  1  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  1  0  0  0
 11 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  1  0  0  0
  5 23  1  6  0  0  0
  4 22  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  6 24  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O4/c1-7-4-9(16)5-10-11(17)6-12(18)13(8(2)15)14(7,10)3/h5,7,11-13,17-18H,4,6H2,1-3H3/t7-,11-,12-,13-,14+/m0/s1

> <INCHI_KEY>
ZCPUJBYFMYMSQH-NOOROHOASA-N

> <FORMULA>
C14H20O4

> <MOLECULAR_WEIGHT>
252.31

> <EXACT_MASS>
252.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.389350453125846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aS,5R,6S,8S)-5-acetyl-6,8-dihydroxy-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.046829662000000605

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97477825897764

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25065322804707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9497767983818672

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
67.3732

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,5R,6S,8S)-5-acetyl-6,8-dihydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.8493    3.9618    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.7074    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.6782    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.4888    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2517    1.4225   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1877    2.6654   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.0694   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.2401    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -1.3075   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.3642    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.9086    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1751    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7132    4.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8680    3.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.3322    2.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670    0.6515    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1409    1.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0933   -0.9317    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    4.2858   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    4.7607    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.7734    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.6964   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6759   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.5806   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.9920   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.8832    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.3620    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.1369    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.2395    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.7675    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6334    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.1818    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.5042    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    0.9076    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.2038    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.6119   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.1382   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8890    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  5  4  1  0
 15 17  1  0
 10 11  2  0
 10 17  1  0
 15 16  1  0
 17 18  1  6
 12 14  1  0
 12 13  2  0
 12 11  1  0
  4  2  1  0
 14 15  1  0
  2  3  2  0
 10  8  1  0
  2  1  1  0
 17  4  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  1
 11 29  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  1
  5 23  1  6
  4 22  1  6
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 24  1  0
  9 28  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      -1.849   3.962   0.966  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.060   2.707   1.249  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.237   2.678   2.166  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.337   1.489   0.355  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.252   1.423  -0.733  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.188   2.665  -1.434  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.117   1.069  -0.157  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.075  -0.240   0.621  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.970  -1.308  -0.318  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.080  -0.364   1.595  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.152  -0.909   2.804  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.931  -1.175   3.776  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.657  -1.713   4.846  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.349  -0.868   3.373  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.402   0.332   2.421  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.867   0.652   2.095  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.470   0.141   1.157  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.093  -0.932   0.221  0.00  0.00           C+0
HETATM   19  H   UNK     0      -1.693   4.286  -0.065  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.519   4.761   1.636  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.911   3.773   1.143  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.295   1.696  -0.141  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.535   0.676  -1.482  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.506   2.581  -2.113  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.835   0.992  -0.984  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.488   1.883   0.476  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.039  -0.362   1.131  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.019  -2.137   0.189  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.136  -1.240   3.120  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.789  -1.768   2.930  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.911  -0.633   4.285  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.026   1.182   3.004  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.958   1.504   1.418  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.410   0.908   3.012  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.381  -0.204   1.646  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.068  -0.612  -0.162  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.477  -1.138  -0.659  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.233  -1.889   0.734  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2   17   22                                             
CONECT    5    4    6    7   23                                             
CONECT    6    5   24                                                       
CONECT    7    8    5   25   26                                             
CONECT    8    7   10    9   27                                             
CONECT    9    8   28                                                       
CONECT   10   11   17    8                                                  
CONECT   11   10   12   29                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   12   15   30   31                                             
CONECT   15   17   16   14   32                                             
CONECT   16   15   33   34   35                                             
CONECT   17   15   10   18    4                                             
CONECT   18   17   36   37   38                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30   14                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

RDKit          3D

38 39  0  0  0  0  0  0  0  0999 V2000
   -1.8493    3.9618    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    2.7074    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.6782    2.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374    1.4888    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2517    1.4225   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1877    2.6654   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.0694   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.2401    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704   -1.3075   -0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.3642    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.9086    2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1751    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7132    4.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8680    3.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.3322    2.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670    0.6515    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1409    1.1568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0933   -0.9317    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    4.2858   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    4.7607    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.7734    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.6964   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.6759   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    2.5806   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    0.9920   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.8832    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.3620    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -2.1369    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.2395    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.7675    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6334    4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.1818    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.5042    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    0.9076    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.2038    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.6119   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.1382   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326   -1.8890    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  5  4  1  0
 15 17  1  0
 10 11  2  0
 10 17  1  0
 15 16  1  0
 17 18  1  6
 12 14  1  0
 12 13  2  0
 12 11  1  0
  4  2  1  0
 14 15  1  0
  2  3  2  0
 10  8  1  0
  2  1  1  0
 17  4  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  1
 11 29  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  1
  5 23  1  6
  4 22  1  6
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 24  1  0
  9 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₄

Average Mass

252.3100 Da

Monoisotopic Mass

252.13616 Da

IUPAC Name

(4S,4aS,5R,6S,8S)-5-acetyl-6,8-dihydroxy-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

Traditional Name

(4S,4aS,5R,6S,8S)-5-acetyl-6,8-dihydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C14H20O4/c1-7-4-9(16)5-10-11(17)6-12(18)13(8(2)15)14(7,10)3/h5,7,11-13,17-18H,4,6H2,1-3H3/t7-,11-,12-,13-,14+/m0/s1

InChI Key

ZCPUJBYFMYMSQH-NOOROHOASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Lemnalia flava	JEOL database	Su, J.-H., et al., Chem. Pharm. Bull., 59, 698 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Cyclic alcohol
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.78	ALOGPS
logP	0.047	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.37 m³·mol⁻¹	ChemAxon
Polarizability	26.39 Å³	ChemAxon
Number of Rings	2	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

27025542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53248054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Su, J.-H., et al. (2011). Su, J.-H., et al., Chem. Pharm. Bull., 59, 698 (2011). Chem. Pharm. Bull..

Showing NP-Card for flavalin J (NP0040445)

MOL for NP0040445 (flavalin J)

3D MOL for NP0040445 (flavalin J)

3D SDF for NP0040445 (flavalin J)

3D-SDF for NP0040445 (flavalin J)

PDB for NP0040445 (flavalin J)

3D PDB for NP0040445 (flavalin J)

SMILES for NP0040445 (flavalin J)

INCHI for NP0040445 (flavalin J)

Structure for NP0040445 (flavalin J)

3D Structure for NP0040445 (flavalin J)