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Showing metabocard for Isolupalbigenin (HMDB0304625)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:12:53 UTC
Update Date2021-09-24 11:12:54 UTC
HMDB IDHMDB0304625
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsolupalbigenin
Descriptionisolupalbigenin belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on isolupalbigenin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304625 (Isolupalbigenin)


  Mrv1652309272007482D          

 30 32  0  0  0  0            999 V2000
    5.1872   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -4.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -4.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7714   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4879   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703   -4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -4.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390   -3.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198   -1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  3  2  2  0  0  0  0
  2 19  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 16 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 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304625 (Isolupalbigenin)

HMDB0304625
     RDKit          3D
Isolupalbigenin
 56 58  0  0  0  0  0  0  0  0999 V2000
    7.3612   -0.4254    2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    0.0830    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253    0.3577    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.2725    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    0.7649   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.1748   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    0.1351   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.7000   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.3790   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -1.3574   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.1113   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.0666   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.2596   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -0.9156   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794   -0.6815    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -0.7664    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903   -1.1145    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874   -0.4936    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    1.4874   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    1.7109   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.5181   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.3318   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.3492   -1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.0713   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8842   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.7992   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.8801   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -2.1978   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -1.3521   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.7212   -1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.2911    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141   -0.6812    3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406   -1.3627    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -0.4551   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    0.3897    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380    1.3683   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.0614    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.7780    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    0.9020   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.0670    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -2.3382   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -1.7339   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.2751    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819   -0.4172   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -1.5456    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -1.8405    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -0.1944    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6543   -1.1068    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8312   -0.8375    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5009    0.5698    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801    2.6106   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.4868   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    4.2478   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -2.5371   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -3.1273   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -2.5521   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 25  9  1  0
 24 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END
Download

3D SDF for HMDB0304625 (Isolupalbigenin)


  Mrv1652309272007482D          

 30 32  0  0  0  0            999 V2000
    5.1872   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185   -1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -4.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -4.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7714   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4879   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7703   -4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -4.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   -3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3390   -3.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198   -1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  3  2  2  0  0  0  0
  2 19  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 16 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 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304625

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

> <INCHI_KEY>
FXJPTJQFJYNFKC-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71575119394377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
6.534006388333335

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.018866383882735

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.378537032135677

> <JCHEM_PKA_STRONGEST_BASIC>
-5.354625363001669

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
120.16850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304625 (Isolupalbigenin)

HMDB0304625
     RDKit          3D
Isolupalbigenin
 56 58  0  0  0  0  0  0  0  0999 V2000
    7.3612   -0.4254    2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    0.0830    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253    0.3577    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.2725    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    0.7649   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.1748   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    0.1351   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.7000   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.3790   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -1.3574   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.1113   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.0666   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    0.2596   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -0.9156   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794   -0.6815    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -0.7664    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903   -1.1145    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874   -0.4936    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    1.4874   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    1.7109   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.5181   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    2.3318   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.3492   -1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.0713   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8842   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.7992   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.8801   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -2.1978   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -1.3521   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.7212   -1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.2911    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141   -0.6812    3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406   -1.3627    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -0.4551   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    0.3897    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6380    1.3683   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    0.0614    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.7780    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    0.9020   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    1.0670    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -2.3382   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -1.7339   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.2751    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819   -0.4172   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -1.5456    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -1.8405    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -0.1944    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6543   -1.1068    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8312   -0.8375    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5009    0.5698    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801    2.6106   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.4868   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    4.2478   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -2.5371   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -3.1273   -2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -2.5521   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 25  9  1  0
 24 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
M  END
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PDB for HMDB0304625 (Isolupalbigenin)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       9.683  -2.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.679  -6.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.021  -5.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.018  -3.681   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.355  -2.910   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.703  -3.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.705  -5.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.360  -6.014   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.360  -7.554   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.674  -7.545   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.039  -6.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.373  -5.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.705  -5.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.711  -7.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.371  -8.297   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.036  -7.532   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.043  -8.292   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.351  -3.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.359  -5.230   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.019  -2.920   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.682  -1.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.350  -0.605   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.350   0.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.018   1.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.681   1.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.033  -5.201   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.362  -5.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.692  -5.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.033  -5.968   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.690  -3.656   0.000  0.00  0.00           C+0
CONECT    1   18    4   21                                                  
CONECT    2    3   19   10                                                  
CONECT    3    2    8    4                                                  
CONECT    4    1    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11    8                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    7   16   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19    2   18                                                       
CONECT   20   18                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END
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3D PDB for HMDB0304625 (Isolupalbigenin)

COMPND    HMDB0304625
HETATM    1  C1  UNL     1       7.361  -0.425   2.722  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.831   0.083   1.404  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.825   0.358   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.539   0.272   1.244  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.986   0.765  -0.025  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.971  -0.175  -0.597  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.616   0.135  -0.497  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.646  -0.700  -1.005  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.220  -0.379  -0.904  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.664  -1.357  -0.497  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.946  -1.111  -0.390  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.481   0.067  -0.659  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.850   0.260  -0.525  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.638  -0.916  -0.068  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.079  -0.682   0.020  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.812  -0.766   1.125  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.290  -1.114   2.463  1.00  0.00           C  
HETATM   18  C17 UNL     1      -8.287  -0.494   1.046  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.343   1.487  -0.813  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.701   1.711  -0.689  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.496   2.518  -1.231  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.135   2.332  -1.366  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.273   3.349  -1.782  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.630   1.071  -1.069  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.270   0.884  -1.204  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.510   1.799  -1.579  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.975  -1.880  -1.636  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.310  -2.198  -1.741  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.296  -1.352  -1.226  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.606  -1.721  -1.361  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.074   0.291   3.165  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.514  -0.681   3.383  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.941  -1.363   2.474  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.828  -0.455  -0.412  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.871   0.390   0.758  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.638   1.368  -0.124  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.865   0.061   2.064  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.499   1.778   0.085  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.778   0.902  -0.775  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.351   1.067   0.001  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.249  -2.338  -0.269  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.454  -1.734  -0.830  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.155  -1.275   0.843  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.582  -0.417  -0.928  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.294  -1.546   2.492  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.032  -1.840   2.906  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.408  -0.194   3.098  1.00  0.00           H  
HETATM   48  H18 UNL     1      -8.654  -1.107   0.175  1.00  0.00           H  
HETATM   49  H19 UNL     1      -8.831  -0.837   1.923  1.00  0.00           H  
HETATM   50  H20 UNL     1      -8.501   0.570   0.882  1.00  0.00           H  
HETATM   51  H21 UNL     1      -6.080   2.611  -0.899  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.922   3.487  -1.454  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.703   4.248  -1.984  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.203  -2.537  -2.037  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.567  -3.127  -2.238  1.00  0.00           H  
HETATM   56  H26 UNL     1       5.941  -2.552  -1.800  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   29
CONECT    7    8   40
CONECT    8    9   27   27
CONECT    9   10   10   25
CONECT   10   11   41
CONECT   11   12
CONECT   12   13   13   24
CONECT   13   14   19
CONECT   14   15   42   43
CONECT   15   16   16   44
CONECT   16   17   18
CONECT   17   45   46   47
CONECT   18   48   49   50
CONECT   19   20   21   21
CONECT   20   51
CONECT   21   22   52
CONECT   22   23   24   24
CONECT   23   53
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   54
CONECT   28   29   29   55
CONECT   29   30
CONECT   30   56
END
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SMILES for HMDB0304625 (Isolupalbigenin)

CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O
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INCHI for HMDB0304625 (Isolupalbigenin)

InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IsolupalbigeninChEMBL
Chemical FormulaC25H26O5
Average Molecular Weight406.478
Monoisotopic Molecular Weight406.178023937
IUPAC Name5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Traditional Name5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)chromen-4-one
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O
InChI Identifier
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
InChI KeyFXJPTJQFJYNFKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Hydroxyisoflavonoid
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.06ALOGPS
logP6.53ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.17 m³·mol⁻¹ChemAxon
Polarizability44.72 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+202.47932859911
AllCCS[M+H-H2O]+199.71132859911
AllCCS[M+Na]+205.76832859911
AllCCS[M+NH4]+205.03632859911
AllCCS[M-H]-193.13832859911
AllCCS[M+Na-2H]-192.95932859911
AllCCS[M+HCOO]-192.93632859911
DeepCCS[M+H]+194.25130932474
DeepCCS[M-H]-191.89330932474
DeepCCS[M-2H]-225.55230932474
DeepCCS[M+Na]+200.7830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 10V, Positive-QTOFsplash10-0a4i-1108900000-20ac1689ec55c8285a702019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 20V, Positive-QTOFsplash10-0a4i-6219100000-6838ec7c7423e89aeb982019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 40V, Positive-QTOFsplash10-0aor-9313000000-a380f9fb7c5d7b944b192019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 10V, Negative-QTOFsplash10-0a4i-0001900000-868f91afdbc117ad26e82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 20V, Negative-QTOFsplash10-0a4i-0158900000-32789e812ef5870bbcc02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 40V, Negative-QTOFsplash10-01ti-0739000000-1702e01b77ae036552392019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 10V, Positive-QTOFsplash10-0a4i-0005900000-ae7fe772855f772f37c52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 20V, Positive-QTOFsplash10-0pbd-0095400000-c7e28e952e60525d3f372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 40V, Positive-QTOFsplash10-000x-3369000000-2b77a0fc936c7040e13a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 10V, Negative-QTOFsplash10-0a4i-0000900000-7b5974fd53d3ffdb29ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 20V, Negative-QTOFsplash10-0a4i-0005900000-bb64b255d8f2105409742021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolupalbigenin 40V, Negative-QTOFsplash10-03ld-2359000000-d55d16789b518a1bb0022021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093576
KNApSAcK IDC00019046
Chemspider ID22370359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26238934
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available