NP-MRD: Showing NP-Card for mammea c/aa (NP0207231)

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Record Information

Version

2.0

Created at

2022-09-05 03:45:52 UTC

Updated at

2022-09-05 03:45:52 UTC

NP-MRD ID

NP0207231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mammea c/aa

Description

Mammea C/AA belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. mammea c/aa is found in Mammea americana. mammea c/aa was first documented in 2011 (PMID: 21214226). Based on a literature review very few articles have been published on Mammea C/AA.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205452D          

 29 30  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    6.5905    0.9623   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.6092   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -0.5255    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -1.0392    0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -1.5547   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -1.9953   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -3.3634    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -3.7900    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -5.0024    0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -2.9793    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -1.6861    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.8672    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.4679    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -2.2144   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -3.4743   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -4.1845   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -4.2924    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    0.4654    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    1.3021    0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.0157   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    2.4499   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    3.0355   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    3.3149   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    4.7604   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    5.2330    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    5.5999   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.2334   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.7020   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.1290    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7083    2.0037   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780    0.2423   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    0.8324    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    1.5210    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.3573   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -1.3561    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.2210    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.3076    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -1.8745    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.7893   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -2.4919   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -4.0416    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.7667    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -2.2033    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6843   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -3.3977   -1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -4.9241   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -4.6215   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -4.7425    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727   -5.1494    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -3.7478    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    1.0227    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    3.4075    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    2.9944   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    4.7820   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    5.3118   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    4.5119    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    6.2340    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    5.6031    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    5.1571   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    6.6333   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.5861   -0.9208 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
 29  6  1  0
 29 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 28 61  1  0
M  END


  Mrv1652309052205452D          

 29 30  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O5/c1-6-7-8-9-16-13-19(26)29-24-17(11-10-14(2)3)22(27)21(23(28)20(16)24)18(25)12-15(4)5/h10,13,15,27-28H,6-9,11-12H2,1-5H3

> <INCHI_KEY>
XLQSXCISSFNQTD-UHFFFAOYSA-N

> <FORMULA>
C24H32O5

> <MOLECULAR_WEIGHT>
400.515

> <EXACT_MASS>
400.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64714474612283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one

> <JCHEM_LOGP>
7.272236363333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.22017020119714

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.049121023919684

> <JCHEM_PKA_STRONGEST_BASIC>
-6.193992675423737

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
116.61849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-pentylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    6   11                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₅

Average Mass

400.5150 Da

Monoisotopic Mass

400.22497 Da

IUPAC Name

5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one

Traditional Name

5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-pentylchromen-2-one

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(O)=C12

InChI Identifier

InChI=1S/C24H32O5/c1-6-7-8-9-16-13-19(26)29-24-17(11-10-14(2)3)22(27)21(23(28)20(16)24)18(25)12-15(4)5/h10,13,15,27-28H,6-9,11-12H2,1-5H3

InChI Key

XLQSXCISSFNQTD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mammea americana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Butyrophenone
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxycoumarin (CHEBI:69982 )

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	7.27	ChemAxon
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.62 m³·mol⁻¹	ChemAxon
Polarizability	45.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

26393177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51040689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du L, Mahdi F, Jekabsons MB, Nagle DG, Zhou YD: Natural and semisynthetic mammea-type isoprenylated dihydroxycoumarins uncouple cellular respiration. J Nat Prod. 2011 Feb 25;74(2):240-8. doi: 10.1021/np100762s. Epub 2011 Jan 7. [PubMed:21214226 ]
LOTUS database [Link]

Showing NP-Card for mammea c/aa (NP0207231)

MOL for NP0207231 (mammea c/aa)

3D MOL for NP0207231 (mammea c/aa)

3D SDF for NP0207231 (mammea c/aa)

3D-SDF for NP0207231 (mammea c/aa)

PDB for NP0207231 (mammea c/aa)

3D PDB for NP0207231 (mammea c/aa)

SMILES for NP0207231 (mammea c/aa)

INCHI for NP0207231 (mammea c/aa)

Structure for NP0207231 (mammea c/aa)

3D Structure for NP0207231 (mammea c/aa)