NP-MRD: Showing NP-Card for Ochrocarpin E (NP0001513)

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Record Information

Version

2.0

Created at

2020-08-20 22:13:29 UTC

Updated at

2021-08-10 02:54:52 UTC

NP-MRD ID

NP0001513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ochrocarpin E

Description

Ochrocarpin E belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Ochrocarpin E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on ochrocarpin E.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004241507532D          

 30 33  0  0  0  0            999 V2000
    1.2383    3.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

NP0001513
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.7467    0.7686    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.2430    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -0.9878    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -1.2020    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.3850    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.8732    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.8555    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.1219    1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -1.5246    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.3015    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.6676   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.9094   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    2.2294   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    1.5984   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.9378   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.9475   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    3.6121   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.2353   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.8611   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.5026   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    3.3909   -0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3161   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    0.3960    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3072   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.6376   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.9135   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.1144   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -1.5902    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -3.2602   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.3666    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.6946    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    1.7978    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.4816    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    0.2398   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -1.9910    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.4316    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.0325    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -3.5921    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.8118   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.4381   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    3.2502   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    4.4170    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    3.7697    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    3.8184   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.8998   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.1227   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -1.6758   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.9223   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.2954    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -2.5183    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.7401    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -3.5256   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.3740    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.2863    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 23  6  1  0
 30  9  1  0
 23 11  2  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  8 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
M  END


  Mrv1533004241507532D          

 30 33  0  0  0  0            999 V2000
    1.2383    3.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=C(O)C2=C(OC(C2)C(C)(C)O)C2=C1OC(=O)C=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)15-10-16(24(3,4)28)29-22(15)18-14(11-17(25)30-23(18)19)13-8-6-5-7-9-13/h5-9,11-12,16,27-28H,10H2,1-4H3

> <INCHI_KEY>
FKONHDPZVQENQZ-UHFFFAOYSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.45

> <EXACT_MASS>
408.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63460059257497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2H,3H,7H-furo[2,3-f]chromen-7-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.313196506999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.296039845998425

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.686993242699927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106455356438108

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
121.47870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2H,3H-furo[2,3-f]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001513
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.7467    0.7686    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.2430    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -0.9878    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -1.2020    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.3850    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.8732    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.8555    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.1219    1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -1.5246    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.3015    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.6676   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.9094   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    2.2294   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    1.5984   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.9378   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.9475   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    3.6121   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.2353   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.8611   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.5026   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    3.3909   -0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3161   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    0.3960    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3072   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.6376   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.9135   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.1144   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -1.5902    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -3.2602   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.3666    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.6946    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    1.7978    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.4816    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    0.2398   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -1.9910    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.4316    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.0325    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -3.5921    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.8118   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.4381   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    3.2502   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    4.4170    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    3.7697    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    3.8184   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.8998   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.1227   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -1.6758   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.9223   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.2954    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -2.5183    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.7401    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -3.5256   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.3740    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.2863    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 23  6  1  0
 30  9  1  0
 23 11  2  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  8 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.312   7.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.040   6.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.579   6.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.228   4.745   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.689   4.793   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.307   4.649   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.719   1.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.406  -0.502   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.745   0.866   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.606   2.127   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.790  -1.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.329  -1.992   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.057  -3.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.246  -4.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.706  -4.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.978  -3.253   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.450  -1.543   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.952   0.578   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    6   14                                                  
CONECT   21   15   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   11   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    NP0001513
HETATM    1  C1  UNL     1       4.747   0.769   1.807  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.833  -0.243   0.693  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.173  -0.988   0.802  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.724  -1.202   0.821  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.035  -2.385   1.176  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.339  -0.873   0.582  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.367  -1.855   0.793  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.594  -3.122   1.256  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.041  -1.525   0.510  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.315  -0.302   0.047  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.674   0.668  -0.160  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.314   1.909  -0.632  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.051   2.229  -0.981  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.778   1.598  -1.962  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.079   1.938  -2.241  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.652   2.947  -1.502  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.968   3.612  -0.509  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.663   3.235  -0.265  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.306   2.861  -0.829  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.600   2.503  -0.540  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.500   3.391  -0.728  1.00  0.00           O  
HETATM   22  O4  UNL     1       2.897   1.316  -0.096  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.013   0.396   0.105  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.711  -0.307  -0.124  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.069  -1.638  -0.389  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.540  -1.913  -0.213  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.274  -1.114  -1.270  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.034  -1.590   1.158  1.00  0.00           C  
HETATM   29  O6  UNL     1      -3.757  -3.260  -0.507  1.00  0.00           O  
HETATM   30  C24 UNL     1      -1.213  -2.367   0.629  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.779   0.695   2.329  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.982   1.798   1.489  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.546   0.482   2.545  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.867   0.240  -0.309  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.064  -1.991   0.387  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.968  -0.432   0.262  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.468  -1.033   1.874  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.369  -3.592   1.522  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.326   0.812  -2.550  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.669   1.438  -3.024  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.668   3.250  -1.682  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.443   4.417   0.072  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.141   3.770   0.521  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.002   3.818  -1.195  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.730  -1.900  -1.403  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.599  -0.123  -0.880  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.154  -1.676  -1.662  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.623  -0.922  -2.146  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.109  -1.295   1.104  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.986  -2.518   1.769  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.509  -0.740   1.630  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.573  -3.526  -0.012  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.959  -3.374   0.289  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.611  -2.286   1.639  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    5    6
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   10   30
CONECT   10   11   24
CONECT   11   12   23   23
CONECT   12   13   19   19
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   21   21   22
CONECT   22   23
CONECT   24   25
CONECT   25   26   30   45
CONECT   26   27   28   29
CONECT   27   46   47   48
CONECT   28   49   50   51
CONECT   29   52
CONECT   30   53   54
END

NP0001513
     RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    4.7467    0.7686    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.2430    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -0.9878    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -1.2020    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -2.3850    1.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -0.8732    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.8555    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.1219    1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -1.5246    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.3015    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.6676   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.9094   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    2.2294   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    1.5984   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.9378   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.9475   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    3.6121   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.2353   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061    2.8611   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.5026   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    3.3909   -0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3161   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    0.3960    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3072   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -1.6376   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.9135   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738   -1.1144   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -1.5902    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -3.2602   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.3666    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.6946    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    1.7978    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.4816    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    0.2398   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -1.9910    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677   -0.4316    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.0325    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -3.5921    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.8118   -2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.4381   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676    3.2502   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    4.4170    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    3.7697    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    3.8184   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.8998   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -0.1227   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -1.6758   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -0.9223   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -1.2954    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -2.5183    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -0.7401    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -3.5256   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -3.3740    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.2863    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 23  6  1  0
 30  9  1  0
 23 11  2  0
 18 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  8 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-methyl-1-oxopropyl)-9-phenyl-7H-furo[2',3':3,4]-benzo[1,2-b]pyran-2-one	ChEBI

Chemical Formula

C₂₄H₂₄O₆

Average Mass

408.4500 Da

Monoisotopic Mass

408.15729 Da

IUPAC Name

4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2H,3H,7H-furo[2,3-f]chromen-7-one

Traditional Name

4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2H,3H-furo[2,3-f]chromen-7-one

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=C(O)C2=C(OC(C2)C(C)(C)O)C2=C1OC(=O)C=C2C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)15-10-16(24(3,4)28)29-22(15)18-14(11-17(25)30-23(18)19)13-8-6-5-7-9-13/h5-9,11-12,16,27-28H,10H2,1-4H3

InChI Key

FKONHDPZVQENQZ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz MHz, CDCL3, experimental)	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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Ochrocarpos punctatus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
4-phenylcoumarin
Angular furanocoumarin
Furanocoumarin
Coumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Lactone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:66815 )
phenols (CHEBI:66815 )
furanocoumarin (CHEBI:66815 )

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	3.75	ALOGPS
logP	4.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.48 m³·mol⁻¹	ChemAxon
Polarizability	43.63 Å³	ChemAxon
Number of Rings	4	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

C00046219

Chemspider ID

8426362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

66815

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ochrocarpin E (NP0001513)

MOL for NP0001513 (Ochrocarpin E)

3D MOL for NP0001513 (Ochrocarpin E)

3D SDF for NP0001513 (Ochrocarpin E)

3D-SDF for NP0001513 (Ochrocarpin E)

PDB for NP0001513 (Ochrocarpin E)

3D PDB for NP0001513 (Ochrocarpin E)

SMILES for NP0001513 (Ochrocarpin E)

INCHI for NP0001513 (Ochrocarpin E)

Structure for NP0001513 (Ochrocarpin E)

3D Structure for NP0001513 (Ochrocarpin E)