NP-MRD: Showing NP-Card for Artaltilin D (NP0085078)

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Record Information

Version

2.0

Created at

2022-04-29 05:40:52 UTC

Updated at

2022-04-29 05:40:52 UTC

NP-MRD ID

NP0085078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artaltilin D

Description

1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-hydroxy-4-methyl-2-pentenyl)-2h-1-benzopyran-5-yl]-1-propanone belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Artaltilin D is found in Artocarpus altilis . Based on a literature review very few articles have been published on 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-hydroxy-4-methyl-2-pentenyl)-2h-1-benzopyran-5-yl]-1-propanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207402D          

 31 33  0  0  0  0            999 V2000
   -3.1859   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 13 31  1  0  0  0  0
  8 31  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.0934    2.5258    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    1.5401   -0.7892 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3742    2.2127   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    1.3470   -0.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.2726   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -0.1690    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.4469    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.1969    0.9585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2637   -0.5532    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -0.2360    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -0.4619   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.7044   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.9491   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -0.9593   -2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    0.1995   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -0.1464   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -1.3888   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    0.7489    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    0.2243    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7990    0.9690    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753    2.3298    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5522    3.1577    2.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452    2.9027    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    2.1237    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    2.8037   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -3.1711   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -4.1074   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -3.8325    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -4.7696    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -2.6253    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.3822    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    2.2950    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    2.4418    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    3.5541   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    2.3705   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    3.1730   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    1.5304   -2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.4902   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.3734   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.4195    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795   -2.1789    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.8930   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.5150    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -1.1367    2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -0.6496    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.7059   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.2680   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.6117   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -1.4897   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.7177   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.8349   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.8584    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    0.5439    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    3.4269    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    3.9806    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.7414   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -3.4380   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -5.0469    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -4.5899    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  8 31  1  0
 31 30  1  0
 30 12  2  0
 12 11  1  0
 11 10  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 24  2  0
 24 25  1  0
 24 23  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 10  8  1  0
 19 18  1  0
 28 30  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 11 47  1  0
 10 46  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 25 56  1  0
 23 55  1  0
 22 54  1  0
 20 53  1  0
 19 52  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
M  END


  Mrv1652304292207402D          

 31 33  0  0  0  0            999 V2000
   -3.1859   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 13 31  1  0  0  0  0
  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)\C=C\CC1(C)OC2=C(C=C1)C(CCC(=O)C1=C(O)C=C(O)C=C1)=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-24(2,30)12-4-13-25(3)14-11-18-16(6-10-21(28)23(18)31-25)5-9-20(27)19-8-7-17(26)15-22(19)29/h4,6-8,10-12,14-15,26,28-30H,5,9,13H2,1-3H3/b12-4+

> <INCHI_KEY>
XPGMCKYYWPUVAF-UUILKARUSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.493

> <EXACT_MASS>
424.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.54612749824854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-3-{8-hydroxy-2-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2-methyl-2H-chromen-5-yl}propan-1-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.915847861

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.545230055246652

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.861092221715937

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5821026859001033

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
121.7941

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-3-{8-hydroxy-2-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2-methylchromen-5-yl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -5.947  -5.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.420  -4.199   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.973  -4.726   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.867  -3.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.894  -2.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.377  -2.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.860   0.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   31                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   22                                                       
CONECT   29   26                                                            
CONECT   30   21                                                            
CONECT   31   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₆

Average Mass

424.4930 Da

Monoisotopic Mass

424.18859 Da

IUPAC Name

1-(2,4-dihydroxyphenyl)-3-{8-hydroxy-2-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2-methyl-2H-chromen-5-yl}propan-1-one

Traditional Name

1-(2,4-dihydroxyphenyl)-3-{8-hydroxy-2-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2-methylchromen-5-yl}propan-1-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)\C=C\CC1(C)OC2=C(C=C1)C(CCC(=O)C1=C(O)C=C(O)C=C1)=CC=C2O

InChI Identifier

InChI=1S/C25H28O6/c1-24(2,30)12-4-13-25(3)14-11-18-16(6-10-21(28)23(18)31-25)5-9-20(27)19-8-7-17(26)15-22(19)29/h4,6-8,10-12,14-15,26,28-30H,5,9,13H2,1-3H3/b12-4+

InChI Key

XPGMCKYYWPUVAF-UUILKARUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Artocarpus altilis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Alkyl-phenylketone
Butyrophenone
1-benzopyran
Benzopyran
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.23	ALOGPS
logP	4.92	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.86	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.79 m³·mol⁻¹	ChemAxon
Polarizability	45.55 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054793

Chemspider ID

17613807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16681151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Artaltilin D (NP0085078)

MOL for NP0085078 (Artaltilin D)

3D MOL for NP0085078 (Artaltilin D)

3D SDF for NP0085078 (Artaltilin D)

3D-SDF for NP0085078 (Artaltilin D)

PDB for NP0085078 (Artaltilin D)

3D PDB for NP0085078 (Artaltilin D)

SMILES for NP0085078 (Artaltilin D)

INCHI for NP0085078 (Artaltilin D)

Structure for NP0085078 (Artaltilin D)

3D Structure for NP0085078 (Artaltilin D)