NP-MRD: Showing NP-Card for Erythrabyssin II (NP0137005)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-30 16:38:45 UTC

Updated at

2022-05-30 16:38:45 UTC

NP-MRD ID

NP0137005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrabyssin II

Description

Erythrabyssin II belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, erythrabyssin II is considered to be a flavonoid lipid molecule. Erythrabyssin II is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Erythrabyssin II has been detected, but not quantified in, pulses. Erythrabyssin II is found in Erythrina abyssinica, Erythrina burttii, Erythrina crista-galli, Erythrina sigmoidea, Erythrina suberosa, Erythrina subumbrans, Erythrina variegata, Erythrina zeyheri, Lespedeza bicolor, Lespedeza cyrtobotrya, Phaseolus lunatus and Sophora prostrata. This could make erythrabyssin II a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307292D          

 29 32  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -5.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -6.4479   -0.0892    3.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210    0.7615    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9088    1.6311    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.7390    1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.5403    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.7257   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.6236   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.1216   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -0.7911   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.6939   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056    0.0614   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    0.1397   -1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -1.5579   -3.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8049   -3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.6920   -1.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8083   -1.7704   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -2.4932   -1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -2.3072   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.4079   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -1.2619    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.6866    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    0.2916    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.1612    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945    1.1350    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077    2.4538    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    0.9705    2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -0.8705   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.2439   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -0.2380   -1.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3918   -0.5794    2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940    0.5583    4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -0.8467    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744    1.8614    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    1.1457    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    2.6040    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    0.0800    2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373    2.2055    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    2.2451    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    1.1618    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -1.2274   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.3663   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -2.8206   -3.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -1.0273   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.3799   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -3.1900   -2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807   -2.8859   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -1.8270   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.3257    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.0180    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -0.7654    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    3.1108    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    2.2497    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    2.9745    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    0.7821    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    0.1272    3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    1.8715    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.3902   -2.1974 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  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 29  1  0
 29 28  1  0
 28 27  1  0
 27 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
 29  8  1  0
 21 27  1  0
 16 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  1
 29 57  1  6
 17 45  1  0
 18 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 10 40  1  0
 12 41  1  0
M  END


  Mrv0541 05061307292D          

 29 32  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -5.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 12  2  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3

> <INCHI_KEY>
LDKAMVCGTURXMH-UHFFFAOYSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91218058058664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.820463339000002

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.596721235905017

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.983679514979855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592430919256005

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.06439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrabyssin II

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.664  -7.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.434  -8.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.652  -9.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.987  -9.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.282  -6.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.429  -7.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.744  -6.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.134  -6.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.127  -7.458   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.356  -9.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7   14                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   18                                                       
CONECT    9   10   17                                                       
CONECT   10    9   21                                                       
CONECT   11   16   19                                                       
CONECT   12   22   23                                                       
CONECT   13   20   28                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3    4    6                                                  
CONECT   16    7   11   22                                                  
CONECT   17    9   20   24                                                  
CONECT   18    8   21   24                                                  
CONECT   19   11   23   25                                                  
CONECT   20   13   17   25                                                  
CONECT   21   10   18   26                                                  
CONECT   22   12   16   27                                                  
CONECT   23   12   19   28                                                  
CONECT   24   17   18   29                                                  
CONECT   25   19   20   29                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   13   23                                                       
CONECT   29   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
2-(3-Bromo-1,2-thiazol-4-yl)propanal	HMDB

Chemical Formula

C₂₅H₂₈O₄

Average Mass

392.4874 Da

Monoisotopic Mass

392.19876 Da

IUPAC Name

4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

Traditional Name

erythrabyssin II

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O

InChI Identifier

InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3

InChI Key

LDKAMVCGTURXMH-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
Erythrina abyssinica	LOTUS Database	35616633
Erythrina burttii	LOTUS Database	35616633
Erythrina crista-galli	LOTUS Database	35616633
Erythrina sigmoidea	LOTUS Database	35616633
Erythrina suberosa	LOTUS Database	35616633
Erythrina subumbrans	LOTUS Database	35616633
Erythrina variegata	LOTUS Database	35616633
Erythrina zeyheri	LOTUS Database	35616633
Lespedeza bicolor	LOTUS Database	35616633
Lespedeza cyrtobotrya	LOTUS Database	35616633
Phaseolus lunatus	LOTUS Database	35616633
Sophora prostrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzofuran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070019 )

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	5.27	ALOGPS
logP	5.82	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.06 m³·mol⁻¹	ChemAxon
Polarizability	44.91 Å³	ChemAxon
Number of Rings	4	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

HMDB0034003

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012237

KNApSAcK ID

C00009669

Chemspider ID

4262592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5086400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Erythrabyssin II (NP0137005)

MOL for NP0137005 (Erythrabyssin II)

3D MOL for NP0137005 (Erythrabyssin II)

3D SDF for NP0137005 (Erythrabyssin II)

3D-SDF for NP0137005 (Erythrabyssin II)

PDB for NP0137005 (Erythrabyssin II)

3D PDB for NP0137005 (Erythrabyssin II)

SMILES for NP0137005 (Erythrabyssin II)

INCHI for NP0137005 (Erythrabyssin II)

Structure for NP0137005 (Erythrabyssin II)

3D Structure for NP0137005 (Erythrabyssin II)