NP-MRD: Showing NP-Card for Ochrocarpin A (NP0001509)

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Record Information

Version

2.0

Created at

2020-08-20 20:22:58 UTC

Updated at

2021-08-10 02:54:50 UTC

NP-MRD ID

NP0001509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ochrocarpin A

Description

5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-furo[2,3-h]chromen-2-one belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton. Ochrocarpin A is found in Ochrocarpos punctatus. Based on a literature review very few articles have been published on 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-furo[2,3-h]chromen-2-one.

Structure

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


  Mrv1533004161520412D          

 31 34  0  0  0  0            999 V2000
    0.8480    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END

NP0001509
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.5143    4.5180    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    4.2818   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    3.0353   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.3394    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.8409   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.0690   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.4722   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.0697   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.0128   -0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2774   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.7256   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.8706   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -0.3739    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.4136    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    0.6917   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.2149   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.5710   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -3.1189   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -3.9889   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -5.2264   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -3.5013   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -2.2338   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.8265    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.5406    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -1.6188    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.0389    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.9108    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -3.1733    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041   -2.5424   -0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.4370    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.5144    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    3.6386    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    5.3771    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    4.8138    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    4.0737   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    5.1786   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    3.0483   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    2.5521    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    4.2742    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    3.5941    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.3423   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -0.5895    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.8184    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    1.3015   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.4522   -3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.9418   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.4609   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.6098    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.3864    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -0.2621    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -1.3772    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -3.2178    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -3.0548    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -4.1735    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -2.8599   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 31  7  1  0
 22 10  2  0
 31 23  2  0
 17 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END


  Mrv1533004161520412D          

 31 34  0  0  0  0            999 V2000
    0.8480    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)C1=C2OC(=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3

> <INCHI_KEY>
LPGFEBXRFJLODR-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24864829719725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.817657630333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.519073358424684

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.444665635678793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.93419450547251

> <JCHEM_POLAR_SURFACE_AREA>
96.97

> <JCHEM_REFRACTIVITY>
125.87890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001509
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.5143    4.5180    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    4.2818   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    3.0353   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.3394    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.8409   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.0690   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.4722   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.0697   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.0128   -0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2774   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.7256   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.8706   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -0.3739    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.4136    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    0.6917   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.2149   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.5710   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -3.1189   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -3.9889   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -5.2264   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -3.5013   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -2.2338   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.8265    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.5406    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -1.6188    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.0389    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.9108    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -3.1733    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041   -2.5424   -0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.4370    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.5144    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    3.6386    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    5.3771    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    4.8138    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    4.0737   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    5.1786   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    3.0483   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    2.5521    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    4.2742    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    3.5941    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.3423   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -0.5895    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.8184    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    1.3015   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.4522   -3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.9418   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.4609   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.6098    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.3864    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -0.2621    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -1.3772    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -3.2178    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -3.0548    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -4.1735    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -2.8599   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 31  7  1  0
 22 10  2  0
 31 23  2  0
 17 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.583   3.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.122   3.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.934   2.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.206   0.934   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.473   2.339   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.201   3.696   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.284   1.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.823   1.078   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.551   2.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.635  -0.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.174  -0.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.985  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.257  -2.849   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.068  -4.158   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.718  -2.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.907  -1.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.367  -1.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.373  -2.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.947  -2.230   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.060  -0.694   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.556  -0.327   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.638  -3.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.329  -3.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.827  -1.732   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.450  -4.350   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.902   1.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.090   2.483   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.818   3.840   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.358   3.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.169   2.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.441   1.222   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    7   17                                                  
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   11   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    NP0001509
HETATM    1  C1  UNL     1      -1.514   4.518   0.790  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.887   4.282  -0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.007   3.035  -0.505  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.022   3.339   0.563  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.809   1.841  -0.276  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.066   2.069  -0.097  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.412   0.472  -0.223  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.935   0.070  -0.407  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.837   1.013  -0.632  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.285  -1.277  -0.356  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.559  -1.726  -0.522  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.682  -0.871  -0.732  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.380  -0.374   0.371  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.501   0.414   0.212  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.906   0.692  -1.100  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.235   0.215  -2.192  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.117  -0.571  -2.000  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.759  -3.119  -0.444  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.747  -3.989  -0.216  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.905  -5.226  -0.142  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.549  -3.501  -0.064  1.00  0.00           O  
HETATM   22  C18 UNL     1       0.309  -2.234  -0.125  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.006  -1.826   0.053  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.177  -2.541   0.295  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.191  -1.619   0.384  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.610  -2.039   0.643  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.470  -0.911   1.101  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.624  -3.173   1.639  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.104  -2.542  -0.580  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.677  -0.437   0.210  1.00  0.00           O  
HETATM   31  C25 UNL     1      -1.358  -0.514   0.007  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.409   3.639   1.462  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.039   5.377   1.334  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.564   4.814   0.637  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.713   4.074  -1.285  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.332   5.179  -0.860  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.536   3.048  -1.495  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.027   2.552   1.373  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.670   4.274   1.106  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.014   3.594   0.184  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.647   1.342  -0.782  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.064  -0.589   1.393  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.072   0.818   1.039  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.774   1.302  -1.243  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.578   0.452  -3.219  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.599  -0.942  -2.851  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.762  -3.461  -0.578  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.207  -3.610   0.380  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.037  -0.386   1.954  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.763  -0.262   0.272  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.424  -1.377   1.476  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.653  -3.218   2.218  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.416  -3.055   2.378  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.692  -4.174   1.165  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.326  -2.860  -1.143  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    5   37
CONECT    4   38   39   40
CONECT    5    6    6    7
CONECT    7    8    8   31
CONECT    8    9   10
CONECT    9   41
CONECT   10   11   22   22
CONECT   11   12   18   18
CONECT   12   13   13   17
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   46
CONECT   18   19   47
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23
CONECT   23   24   31   31
CONECT   24   25   25   48
CONECT   25   26   30
CONECT   26   27   28   29
CONECT   27   49   50   51
CONECT   28   52   53   54
CONECT   29   55
CONECT   30   31
END

NP0001509
     RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
   -1.5143    4.5180    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    4.2818   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    3.0353   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    3.3394    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.8409   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.0690   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.4722   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.0697   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.0128   -0.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2774   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.7256   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.8706   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -0.3739    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.4136    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    0.6917   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.2149   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.5710   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -3.1189   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -3.9889   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -5.2264   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -3.5013   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -2.2338   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.8265    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.5406    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -1.6188    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.0389    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -0.9108    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238   -3.1733    1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041   -2.5424   -0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.4370    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.5144    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    3.6386    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    5.3771    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5639    4.8138    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    4.0737   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    5.1786   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    3.0483   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    2.5521    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    4.2742    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    3.5941    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.3423   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -0.5895    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.8184    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    1.3015   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.4522   -3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.9418   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.4609   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -3.6098    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0375   -0.3864    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -0.2621    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -1.3772    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531   -3.2178    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -3.0548    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -4.1735    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -2.8599   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 18 19  1  0
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 31  7  1  0
 22 10  2  0
 31 23  2  0
 17 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  9 41  1  0
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 29 55  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4610 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-furo[2,3-h]chromen-2-one

Traditional Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C1=C2OC(=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

InChI Identifier

InChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3

InChI Key

LPGFEBXRFJLODR-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	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Neoflavones

Direct Parent

Neoflavones

Alternative Parents

Substituents

4-phenylcoumarin
Angular furanocoumarin
Furanocoumarin
Butyrophenone
Coumarin
Benzopyran
1-benzopyran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Pyranone
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Tertiary alcohol
Heteroaromatic compound
Vinylogous acid
Furan
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic alcohol
Organic oxygen compound
Alcohol
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	4.67	ALOGPS
logP	4.82	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.88 m³·mol⁻¹	ChemAxon
Polarizability	45.25 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

Not Available

Chemspider ID

8630218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10454802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ochrocarpin A (NP0001509)

MOL for NP0001509 (Ochrocarpin A)

3D MOL for NP0001509 (Ochrocarpin A)

3D SDF for NP0001509 (Ochrocarpin A)

3D-SDF for NP0001509 (Ochrocarpin A)

PDB for NP0001509 (Ochrocarpin A)

3D PDB for NP0001509 (Ochrocarpin A)

SMILES for NP0001509 (Ochrocarpin A)

INCHI for NP0001509 (Ochrocarpin A)

Structure for NP0001509 (Ochrocarpin A)

3D Structure for NP0001509 (Ochrocarpin A)