NP-MRD: Showing NP-Card for Abyssinone VI (NP0051387)

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Record Information

Version

2.0

Created at

2022-04-27 22:46:26 UTC

Updated at

2022-04-27 22:46:26 UTC

NP-MRD ID

NP0051387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Abyssinone VI

Description

Abyssinone VI is found in Anthyllis hermanniae, Erythrina abyssinica and Erythrina sigmoidea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241221352D          

 29 30  0  0  0  0            999 V2000
    1.4051   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.4734    5.0160    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    3.9035   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    3.5549   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    3.2434   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    2.1308   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.9027   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.5150   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.6008    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.0311    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.3633    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -0.8512    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -1.9302    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -0.2453    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.8610    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -0.3180    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321    0.8412   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    1.3505   -0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.4726   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    0.9089   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    1.5516   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.3372    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -1.0076    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.8198    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.6619    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -3.9716    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -4.8161   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -4.6284    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    0.1389   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219    0.4706   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    5.8998   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    4.6200    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    5.3818    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    4.2520   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    3.6316   -2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    2.5147   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    3.5191    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    1.9502   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    2.4337   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    1.1523   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -1.9185    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.5062   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -1.7754    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884   -0.7715    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882    2.0027   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832    2.3736   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    2.3914   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -2.2239    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -2.4741    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -1.1731    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -2.2233   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -5.7951   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -4.3279   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -4.9501   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -4.4425    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -4.3471    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -5.7460    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.0175    0.0086 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  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 28  6  1  0
 19 13  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
  9 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END


  Mrv0541 02241221352D          

 29 30  0  0  0  0            999 V2000
    1.4051   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC(\C=C\C(=O)C2=CC=C(O)C=C2O)=CC(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

> <INCHI_KEY>
PEKZTKWPHQWTIM-KPKJPENVSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86828961809315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
7.086763342666668

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.563239718130475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.720339614981496

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917849635909989

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
121.30529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abyssinone VI

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.623  -0.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.623   1.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.289  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.957  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.289   2.078   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.957   2.078   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.051  -0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.284  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.051   1.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.289   3.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.385  -1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.625  -1.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.629   4.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.385  -2.552   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.959  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.625  -2.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.629   5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.719  -3.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.970   6.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.295   6.702   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.059  -2.552   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.719  -4.867   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.380  -3.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.053  -1.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.714  -2.552   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.374  -4.874   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.380  -0.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.721  -1.013   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.055  -0.244   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    4   12                                                       
CONECT    9    5    7                                                       
CONECT   10    5   13                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15   16                                                  
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   13   19   20                                                  
CONECT   18   14   21   22                                                  
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   18   23   24                                                  
CONECT   22   18                                                            
CONECT   23   21   25   26                                                  
CONECT   24   21   27                                                       
CONECT   25   23   28                                                       
CONECT   26   23                                                            
CONECT   27   24   28                                                       
CONECT   28   25   29   27                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₄

Average Mass

392.4874 Da

Monoisotopic Mass

392.19876 Da

IUPAC Name

(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

Traditional Name

abyssinone VI

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC(\C=C\C(=O)C2=CC=C(O)C=C2O)=CC(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

InChI Key

PEKZTKWPHQWTIM-KPKJPENVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anthyllis hermanniae	LOTUS Database	35616633
Erythrina abyssinica	Plant	KNApSAcK
Erythrina sigmoidea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Benzoyl
Resorcinol
Styrene
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyphenol (CHEBI:2369 )
resorcinols (CHEBI:2369 )
chalcones (CHEBI:2369 )
chalcones (C08573 )
Chalcones and dihydrochalcones (C08573 )
Chalcones and dihydrochalcones (LMPK12120038 )

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	5.18	ALOGPS
logP	7.09	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.31 m³·mol⁻¹	ChemAxon
Polarizability	44.87 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

FDB001794

KNApSAcK ID

C00002371

Chemspider ID

Not Available

KEGG Compound ID

C08573

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281219

PDB ID

Not Available

ChEBI ID

2369

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Abyssinone VI (NP0051387)

MOL for NP0051387 (Abyssinone VI)

3D MOL for NP0051387 (Abyssinone VI)

3D SDF for NP0051387 (Abyssinone VI)

3D-SDF for NP0051387 (Abyssinone VI)

PDB for NP0051387 (Abyssinone VI)

3D PDB for NP0051387 (Abyssinone VI)

SMILES for NP0051387 (Abyssinone VI)

INCHI for NP0051387 (Abyssinone VI)

Structure for NP0051387 (Abyssinone VI)

3D Structure for NP0051387 (Abyssinone VI)