NP-MRD: Showing NP-Card for Ochrocarpin F (NP0001512)

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Record Information

Version

2.0

Created at

2020-08-20 21:40:28 UTC

Updated at

2021-08-10 02:54:52 UTC

NP-MRD ID

NP0001512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ochrocarpin F

Description

1-[5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Ochrocarpin F is found in Ochrocarpos punctatus. Based on a literature review very few articles have been published on 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate.

Structure

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


  Mrv1533004201502142D          

 32 34  0  0  0  0            999 V2000
    0.7145    4.5375    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    3.3000    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    3.2820    0.0000 O   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
   -2.8334    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    3.6702    0.0000 O   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
   -0.7145   -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
   -0.0000    0.0000    0.0000 O   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 O   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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 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
  7 21  1  0  0  0  0
 17 21  2  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  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

NP0001512
     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.7601   -4.7099   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -3.8706    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -2.3743    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -1.6949    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.0511    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.9998    0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.7239   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.2052   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    1.4536   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.7937   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    3.0175   -1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.3755   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    4.5628   -2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    2.4872   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.1862   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.2862   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    1.1465   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    2.2310   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.0683    0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.2434    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -1.6247    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.9410   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.8775   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.3987   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -1.2862   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    2.2413   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    1.1942   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    1.6691    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    2.0587    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    0.4926    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    2.6810   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.1628    0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -5.5801    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -5.1121    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -4.1774   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -4.0409    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -4.1249    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.1616    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.4347    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -1.4482    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -0.8419    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    2.8909   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -0.4908   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.4087   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    1.4250   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    2.5638   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    3.1100   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.9312    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -1.3764    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.0940    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -2.7169    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -2.1982   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    2.9504    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    2.7995   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.8681   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    2.2673    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.9862    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    1.2739    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    0.1026   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.3022    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    0.8361    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143    3.5508   -0.0601 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 24  7  1  0
 32  8  1  0
 23 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
M  END


  Mrv1533004201502142D          

 32 34  0  0  0  0            999 V2000
    0.7145    4.5375    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    3.3000    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    3.2820    0.0000 O   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
   -2.8334    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    3.6702    0.0000 O   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
   -0.7145   -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
   -0.0000    0.0000    0.0000 O   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 O   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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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
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 17 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
  7 21  1  0  0  0  0
 17 21  2  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  1  0  0  0  0
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 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C(CC)OC(C)=O)C2=C1OC(C2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3

> <INCHI_KEY>
VBJCSMQHVABALD-UHFFFAOYSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.887538366840815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.7234128726666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.29646620635619

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4375369460896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106456827940497

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
116.67800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001512
     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.7601   -4.7099   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -3.8706    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -2.3743    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -1.6949    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.0511    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -2.9998    0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.7239   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.2052   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    1.4536   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.7937   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    3.0175   -1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.3755   -1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    4.5628   -2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    2.4872   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    1.1862   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.2862   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    1.1465   -1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    2.2310   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.0683    0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.2434    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840   -1.6247    1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.9410   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.8775   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.3987   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -1.2862   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    2.2413   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    1.1942   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420    1.6691    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    2.0587    1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    0.4926    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    2.6810   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.1628    0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -5.5801    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -5.1121    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -4.1774   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -4.0409    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -4.1249    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.1616    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.4347    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -1.4482    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -0.8419    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    2.8909   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -0.4908   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.4087   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    1.4250   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    2.5638   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    3.1100   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.9312    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -1.3764    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.0940    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -2.7169    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -2.1982   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    2.9504    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    2.7995   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    0.8681   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    2.2673    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    2.9862    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    1.2739    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5075    0.1026   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -0.3022    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    0.8361    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143    3.5508   -0.0601 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 24  7  1  0
 32  8  1  0
 23 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.145   4.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.519   6.287   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.988   6.126   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.289   7.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.059   8.955   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.955   8.391   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.623   6.851   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -2.310   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   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    NP0001512
HETATM    1  C1  UNL     1      -1.760  -4.710  -0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.011  -3.871   1.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.970  -2.374   0.905  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.245  -1.695   2.239  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.588  -2.051   0.432  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.232  -3.000   0.506  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.250  -0.724  -0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.276   0.205  -0.141  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.981   1.454  -0.636  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.304   1.794  -1.051  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.512   3.017  -1.525  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.691   3.375  -1.928  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.856   4.563  -2.381  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.747   2.487  -1.869  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.617   1.186  -1.383  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.737   0.286  -1.304  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.019   1.147  -1.683  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.257   2.231  -0.701  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.192  -0.068   0.008  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.906  -1.243   0.169  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.384  -1.625   1.523  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.124  -1.941  -0.827  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.324   0.877  -0.975  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.022  -0.399  -0.472  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.010  -1.286  -0.408  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.243   2.241  -0.609  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.296   1.194  -0.505  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.542   1.669   0.209  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.295   2.059   1.634  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.524   0.493   0.178  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.123   2.681  -0.537  1.00  0.00           O  
HETATM   32  O8  UNL     1      -2.644   0.163   0.190  1.00  0.00           O  
HETATM   33  H1  UNL     1      -2.452  -5.580   0.010  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.732  -5.112   0.068  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.942  -4.177  -0.959  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.261  -4.041   2.007  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.005  -4.125   1.659  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.742  -2.162   0.159  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.034  -2.435   3.072  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.324  -1.448   2.256  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.604  -0.842   2.453  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.667   2.891  -2.272  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.875  -0.491  -2.063  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.842   0.409  -1.585  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.972   1.425  -2.737  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.426   2.564  -0.090  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.718   3.110  -1.195  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.056   1.931   0.064  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.610  -1.376   2.276  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.341  -1.094   1.702  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.600  -2.717   1.536  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.140  -2.198  -0.133  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.213   2.950   0.248  1.00  0.00           H  
HETATM   54  H22 UNL     1      -2.328   2.799  -1.563  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.598   0.868  -1.513  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.240   2.267   1.870  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.876   2.986   1.867  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.701   1.274   2.313  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.508   0.103  -0.855  1.00  0.00           H  
HETATM   60  H28 UNL     1      -5.198  -0.302   0.888  1.00  0.00           H  
HETATM   61  H29 UNL     1      -6.564   0.836   0.381  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.114   3.551  -0.060  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6    6    7
CONECT    7    8    8   24
CONECT    8    9   32
CONECT    9   10   10   26
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   42
CONECT   15   16   23
CONECT   16   17   19   43
CONECT   17   18   44   45
CONECT   18   46   47   48
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   49   50   51
CONECT   23   24   24
CONECT   24   25
CONECT   25   52
CONECT   26   27   53   54
CONECT   27   28   32   55
CONECT   28   29   30   31
CONECT   29   56   57   58
CONECT   30   59   60   61
CONECT   31   62
END

NP0001512
     RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
   -1.7601   -4.7099   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -3.8706    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
1-[5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-4-yl]propyl acetic acid	Generator

Chemical Formula

C₂₄H₃₀O₈

Average Mass

446.4960 Da

Monoisotopic Mass

446.19407 Da

IUPAC Name

1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate

Traditional Name

1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C(CC)OC(C)=O)C2=C1OC(C2)C(C)(C)O

InChI Identifier

InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3

InChI Key

VBJCSMQHVABALD-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

Not Available

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 angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Butyrophenone
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	3.42	ALOGPS
logP	3.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.68 m³·mol⁻¹	ChemAxon
Polarizability	47.89 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ochrocarpin F (NP0001512)

MOL for NP0001512 (Ochrocarpin F)

3D MOL for NP0001512 (Ochrocarpin F)

3D SDF for NP0001512 (Ochrocarpin F)

3D-SDF for NP0001512 (Ochrocarpin F)

PDB for NP0001512 (Ochrocarpin F)

3D PDB for NP0001512 (Ochrocarpin F)

SMILES for NP0001512 (Ochrocarpin F)

INCHI for NP0001512 (Ochrocarpin F)

Structure for NP0001512 (Ochrocarpin F)

3D Structure for NP0001512 (Ochrocarpin F)