NP-MRD: Showing NP-Card for Abyssinone V 4'-methyl ether (NP0043832)

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Record Information

Version

2.0

Created at

2021-06-22 17:24:50 UTC

Updated at

2021-06-22 17:24:50 UTC

NP-MRD ID

NP0043832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Abyssinone V 4'-methyl ether

Description

Abyssinone v 4'-methyl ether belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. Thus, abyssinone V 4'-methyl ether is considered to be a flavonoid. Abyssinone V 4'-methyl ether is found in Erythrina addisoniae, Erythrina burttii and Erythrina mildbraedii. Based on a literature review very few articles have been published on Abyssinone v 4'-methyl ether.

Structure

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


  Mrv1652306222119242D          

 31 33  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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  2  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
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

NP0043832
     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9663    1.4983    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    0.9392    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.4804    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.8487    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -1.7409    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -2.1952   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -3.4792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -3.9451   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -4.4677    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.3340    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.5396    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.0592    1.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4184   -0.6956    2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0193    2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.6891    3.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -0.1762    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    0.0006    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.3264    3.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -0.1549    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919   -0.4758   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.6252   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -0.6428   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.4966    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -0.6512    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.7705    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    1.2942    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    2.7059   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    2.8303   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    3.4644   -2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    4.1331   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.5400   -3.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    2.5774    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.4109    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    1.0438    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.2542    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.6237    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.4702   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -3.6232   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -5.0458   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.5272   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -4.3777    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -5.5120   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -4.3132    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.3678    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -2.1864    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.0042    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.5946    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    0.4563    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -0.0166    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    0.2220   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8938   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.3945    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    3.2731    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.2365    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    2.3515   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    4.8401   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    4.7204   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    3.4078   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    3.3660   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    4.5623   -4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    2.8147   -4.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 26  3  1  0
 24 12  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END


  Mrv1652306222119242D          

 31 33  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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  2  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
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC=C(C)C)C=C(C=C1CC=C(C)C)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1

> <INCHI_KEY>
JHEBMTRMMJXPTM-QHCPKHFHSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.521

> <EXACT_MASS>
422.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49158117494885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
6.438136105000001

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508211243898947

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8668114576139985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.593811525962329

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
124.25769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abyssinone V 4'-methyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043832
     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9663    1.4983    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    0.9392    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.4804    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.8487    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -1.7409    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -2.1952   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -3.4792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -3.9451   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -4.4677    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.3340    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.5396    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.0592    1.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4184   -0.6956    2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0193    2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.6891    3.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -0.1762    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    0.0006    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.3264    3.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -0.1549    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919   -0.4758   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.6252   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -0.6428   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.4966    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -0.6512    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.7705    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    1.2942    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    2.7059   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    2.8303   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    3.4644   -2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    4.1331   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.5400   -3.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    2.5774    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.4109    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    1.0438    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.2542    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.6237    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.4702   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -3.6232   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -5.0458   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.5272   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -4.3777    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -5.5120   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -4.3132    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.3678    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -2.1864    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.0042    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.5946    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    0.4563    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -0.0166    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    0.2220   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8938   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.3945    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    3.2731    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.2365    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    2.3515   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    4.8401   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    4.7204   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    3.4078   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    3.3660   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    4.5623   -4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    2.8147   -4.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 26  3  1  0
 24 12  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 12 45  1  1
 13 46  1  0
 13 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   12                                                       
CONECT   25   11   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    NP0043832
HETATM    1  C1  UNL     1      -3.966   1.498   1.075  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.135   0.939   0.063  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.865   0.480   0.322  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.727  -0.849   0.715  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.899  -1.741   0.848  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.410  -2.195  -0.469  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.444  -3.479  -0.740  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.951  -3.945  -2.051  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.980  -4.468   0.250  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.455  -1.334   0.985  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.667  -0.540   0.874  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.054  -1.059   1.165  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.418  -0.696   2.570  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.716  -0.019   2.717  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.931   0.689   3.749  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.721  -0.176   1.679  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.052   0.001   2.005  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.415   0.326   3.320  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.983  -0.155   0.998  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.592  -0.476  -0.287  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.563  -0.625  -1.281  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.255  -0.643  -0.567  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.287  -0.497   0.410  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.949  -0.651   0.183  1.00  0.00           O  
HETATM   25  C20 UNL     1       0.483   0.771   0.480  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.786   1.294   0.199  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.871   2.706  -0.246  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.024   2.830  -1.704  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.000   3.464  -2.270  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.067   4.133  -1.508  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.079   3.540  -3.776  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.750   2.577   1.195  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.030   1.411   0.777  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.778   1.044   2.069  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.737  -1.254   1.392  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.620  -2.624   1.449  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.762  -1.470  -1.220  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.276  -3.623  -2.867  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.064  -5.046  -2.101  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.953  -3.527  -2.284  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.606  -4.378   1.179  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.048  -5.512  -0.125  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.930  -4.313   0.563  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.305  -2.368   1.296  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.002  -2.186   1.109  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.644   0.004   3.002  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.361  -1.595   3.252  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.387   0.456   3.562  1.00  0.00           H  
HETATM   49  H18 UNL     1       8.018  -0.017   1.255  1.00  0.00           H  
HETATM   50  H19 UNL     1       7.794   0.222  -1.790  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.943  -0.894  -1.570  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.371   1.395   0.393  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.633   3.273   0.335  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.100   3.237   0.001  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.257   2.351  -2.313  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.640   4.840  -2.170  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.573   4.720  -0.679  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.750   3.408  -1.046  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.079   3.366  -4.229  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.447   4.562  -4.039  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.808   2.815  -4.179  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   10
CONECT    5    6   35   36
CONECT    6    7    7   37
CONECT    7    8    9
CONECT    8   38   39   40
CONECT    9   41   42   43
CONECT   10   11   11   44
CONECT   11   12   25
CONECT   12   13   24   45
CONECT   13   14   46   47
CONECT   14   15   15   16
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   48
CONECT   19   20   20   49
CONECT   20   21   22
CONECT   21   50
CONECT   22   23   23   51
CONECT   23   24
CONECT   25   26   26   52
CONECT   26   27
CONECT   27   28   53   54
CONECT   28   29   29   55
CONECT   29   30   31
CONECT   30   56   57   58
CONECT   31   59   60   61
END

NP0043832
     RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9663    1.4983    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    0.9392    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.4804    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.8487    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -1.7409    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -2.1952   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -3.4792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -3.9451   -2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -4.4677    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -1.3340    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.5396    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -1.0592    1.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4184   -0.6956    2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0193    2.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.6891    3.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -0.1762    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    0.0006    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147    0.3264    3.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -0.1549    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919   -0.4758   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.6252   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -0.6428   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.4966    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -0.6512    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.7705    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    1.2942    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    2.7059   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    2.8303   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    3.4644   -2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    4.1331   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.5400   -3.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    2.5774    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.4109    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    1.0438    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -1.2542    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -2.6237    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -1.4702   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -3.6232   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -5.0458   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.5272   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -4.3777    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -5.5120   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -4.3132    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.3678    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -2.1864    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.0042    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.5946    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    0.4563    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -0.0166    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    0.2220   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8938   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.3945    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    3.2731    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.2365    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    2.3515   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    4.8401   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    4.7204   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    3.4078   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    3.3660   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    4.5623   -4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    2.8147   -4.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
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 11 25  1  0
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 27 28  1  0
 28 29  2  3
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 29 31  1  0
 26  3  1  0
 24 12  1  0
 23 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
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 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₅

Average Mass

422.5210 Da

Monoisotopic Mass

422.20932 Da

IUPAC Name

(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

abyssinone V 4'-methyl ether

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C=C(C=C1CC=C(C)C)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1

InChI Key

JHEBMTRMMJXPTM-QHCPKHFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrina abyssinica	KNApSAcK Database	22123792
Erythrina addisoniae	LOTUS Database	35616633
Erythrina burttii	Linigton's dataset	9366096
Erythrina lysistemon	KNApSAcK Database	22123792
Erythrina mildbraedii	LOTUS Database	35616633
Erythrina sacleuxii	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140349 )

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	4.82	ALOGPS
logP	6.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.26 m³·mol⁻¹	ChemAxon
Polarizability	47.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014175

Chemspider ID

5025449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6548074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Abyssinone V 4'-methyl ether (NP0043832)

MOL for NP0043832 (Abyssinone V 4'-methyl ether)

3D MOL for NP0043832 (Abyssinone V 4'-methyl ether)

3D SDF for NP0043832 (Abyssinone V 4'-methyl ether)

3D-SDF for NP0043832 (Abyssinone V 4'-methyl ether)

PDB for NP0043832 (Abyssinone V 4'-methyl ether)

3D PDB for NP0043832 (Abyssinone V 4'-methyl ether)

SMILES for NP0043832 (Abyssinone V 4'-methyl ether)

INCHI for NP0043832 (Abyssinone V 4'-methyl ether)

Structure for NP0043832 (Abyssinone V 4'-methyl ether)

3D Structure for NP0043832 (Abyssinone V 4'-methyl ether)