NP-MRD: Showing NP-Card for (7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol (NP0042956)

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Record Information

Version

2.0

Created at

2021-06-21 00:29:19 UTC

Updated at

2021-06-30 00:18:22 UTC

NP-MRD ID

NP0042956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3088130 belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. (7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol is found in Morinda citrifolia. (7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol was first documented in 2013 (Nguyen, P. -H., et al.). Based on a literature review very few articles have been published on CHEMBL3088130.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102293D          

 40 42  0  0  0  0            999 V2000
   -0.5333    3.8601   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.6450   -4.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.5863   -3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.6035   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.4382   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4709    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7697   -0.2347    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.4950    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.8815    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.1447    3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.0229    4.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.2847    6.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.1997    6.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -1.6411    6.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.6473    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.3994    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0558    2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1657    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704    0.5215    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9417    1.9149    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.7457   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7673   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.3930   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.3441   -5.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    4.5925   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.7273   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    4.2581   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.5087   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.5088    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.9673    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -1.4390    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.7798    7.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.5584    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.2344    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.4160   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.0873    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.9699    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.6572   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6793   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.2505   -5.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 16  8  2  0  0  0  0
  4  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  2  0  0  0  0
  3  2  1  0  0  0  0
  6 18  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 14  1  0  0  0  0
 23 22  2  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
 22 39  1  0  0  0  0
 21 38  1  0  0  0  0
  4 28  1  0  0  0  0
  6 29  1  6  0  0  0
 18 34  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 15 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 24 40  1  0  0  0  0
 14 32  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.5333    3.8601   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.6450   -4.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.5863   -3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.6035   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.4382   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4709    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7697   -0.2347    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.4950    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.8815    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.1447    3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.0229    4.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.2847    6.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.1997    6.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -1.6411    6.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.6473    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.3994    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0558    2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1657    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704    0.5215    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.9149    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.7457   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7673   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.3930   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.3441   -5.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    4.5925   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.7273   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    4.2581   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.5087   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.5088    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.9673    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -1.4390    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.7798    7.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.5584    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.2344    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.4160   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.0873    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.9699    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.6572   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6793   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.2505   -5.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 16  8  2  0
  4  3  2  0
  8  9  1  0
  3 23  1  0
  9 10  2  0
 10 11  1  0
  6  7  1  0
 11 15  2  0
 15 16  1  0
 22 21  1  0
 18 19  1  0
 19 20  1  0
 21  5  2  0
  3  2  1  0
  6 18  1  0
  2  1  1  0
  7  8  1  0
 23 24  1  0
 16 17  1  0
 11 12  1  0
 17 18  1  0
 12 14  1  0
 23 22  2  0
 12 13  2  0
  6  5  1  0
 22 39  1  0
 21 38  1  0
  4 28  1  0
  6 29  1  6
 18 34  1  1
  9 30  1  0
 10 31  1  0
 15 33  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 40  1  0
 14 32  1  0
M  END


  Mrv1652306212102293D          

 40 42  0  0  0  0            999 V2000
   -0.5333    3.8601   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.6450   -4.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.5863   -3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.6035   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.4382   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4709    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7697   -0.2347    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.4950    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.8815    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.1447    3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.0229    4.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.2847    6.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.1997    6.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -1.6411    6.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.6473    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.3994    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0558    2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1657    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704    0.5215    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9417    1.9149    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.7457   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7673   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.3930   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.3441   -5.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    4.5925   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.7273   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    4.2581   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.5087   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.5088    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.9673    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -1.4390    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.7798    7.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.5584    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.2344    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.4160   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.0873    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.9699    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.6572   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6793   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.2505   -5.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 16  8  2  0  0  0  0
  4  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  2  0  0  0  0
  3  2  1  0  0  0  0
  6 18  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 12 14  1  0  0  0  0
 23 22  2  0  0  0  0
 12 13  2  0  0  0  0
  6  5  1  0  0  0  0
 22 39  1  0  0  0  0
 21 38  1  0  0  0  0
  4 28  1  0  0  0  0
  6 29  1  6  0  0  0
 18 34  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 15 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 24 40  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C2=C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O2)C([H])([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1

> <INCHI_KEY>
MKLYIYQQEIPMNR-HZPDHXFCSA-N

> <FORMULA>
C17H16O7

> <MOLECULAR_WEIGHT>
332.308

> <EXACT_MASS>
332.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55889666166169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.8366299073333332

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.908131261067789

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.122325068936792

> <JCHEM_PKA_STRONGEST_BASIC>
-2.990414322553624

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
82.961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.5333    3.8601   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.6450   -4.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.5863   -3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.6035   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.4382   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4709    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7697   -0.2347    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.4950    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.8815    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.1447    3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.0229    4.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.2847    6.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.1997    6.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -1.6411    6.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.6473    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.3994    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0558    2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1657    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704    0.5215    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.9149    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.7457   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7673   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.3930   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.3441   -5.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    4.5925   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.7273   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    4.2581   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.5087   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.5088    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.9673    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -1.4390    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.7798    7.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.5584    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.2344    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.4160   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.0873    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.9699    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.6572   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6793   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.2505   -5.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 16  8  2  0
  4  3  2  0
  8  9  1  0
  3 23  1  0
  9 10  2  0
 10 11  1  0
  6  7  1  0
 11 15  2  0
 15 16  1  0
 22 21  1  0
 18 19  1  0
 19 20  1  0
 21  5  2  0
  3  2  1  0
  6 18  1  0
  2  1  1  0
  7  8  1  0
 23 24  1  0
 16 17  1  0
 11 12  1  0
 17 18  1  0
 12 14  1  0
 23 22  2  0
 12 13  2  0
  6  5  1  0
 22 39  1  0
 21 38  1  0
  4 28  1  0
  6 29  1  6
 18 34  1  1
  9 30  1  0
 10 31  1  0
 15 33  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 40  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.533   3.860  -3.627  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.894   2.645  -4.275  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.206   1.586  -3.461  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.252   1.603  -2.066  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.580   0.438  -1.344  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.589   0.471   0.175  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.770  -0.235   0.612  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.755  -0.495   1.955  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.965  -0.882   2.529  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.034  -1.145   3.899  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.888  -1.023   4.696  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.912  -1.285   6.154  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.961  -1.200   6.909  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.129  -1.641   6.600  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.672  -0.647   4.111  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.606  -0.399   2.741  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.380  -0.056   2.239  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.331  -0.166   0.797  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.970   0.522   0.369  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.942   1.915   0.684  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.861  -0.746  -2.048  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.823  -0.767  -3.441  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.498   0.393  -4.130  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.463   0.344  -5.497  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.291   4.593  -4.403  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.358   3.727  -3.005  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.370   4.258  -3.043  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.024   2.509  -1.510  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.709   1.509   0.517  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.856  -0.967   1.912  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.986  -1.439   4.335  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.997  -1.780   7.562  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.774  -0.558   4.720  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.266  -1.234   0.550  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.153   0.416  -0.704  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.825   0.087   0.899  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.853   1.970   1.655  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.122  -1.657  -1.513  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.047  -1.679  -3.986  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.225   1.250  -5.773  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    5    3   28                                                  
CONECT    5    4   21    6                                                  
CONECT    6    7   18    5   29                                             
CONECT    7    6    8                                                       
CONECT    8   16    9    7                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   15   12                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   32                                                       
CONECT   15   11   16   33                                                  
CONECT   16    8   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   19    6   17   34                                             
CONECT   19   18   20   35   36                                             
CONECT   20   19   37                                                       
CONECT   21   22    5   38                                                  
CONECT   22   21   23   39                                                  
CONECT   23    3   24   22                                                  
CONECT   24   23   40                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    6                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

RDKit          3D

40 42  0  0  0  0  0  0  0  0999 V2000
   -0.5333    3.8601   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.6450   -4.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    1.5863   -3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.6035   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.4382   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4709    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7697   -0.2347    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -0.4950    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -0.8815    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -1.1447    3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -1.0229    4.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -1.2847    6.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.1997    6.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -1.6411    6.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.6473    4.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.3994    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0558    2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1657    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9704    0.5215    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    1.9149    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.7457   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7673   -3.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.3930   -4.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.3441   -5.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    4.5925   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.7273   -3.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    4.2581   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.5087   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.5088    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.9673    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -1.4390    4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.7798    7.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.5584    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.2344    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    0.4160   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    0.0873    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    1.9699    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -1.6572   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.6793   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    1.2505   -5.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 16  8  2  0
  4  3  2  0
  8  9  1  0
  3 23  1  0
  9 10  2  0
 10 11  1  0
  6  7  1  0
 11 15  2  0
 15 16  1  0
 22 21  1  0
 18 19  1  0
 19 20  1  0
 21  5  2  0
  3  2  1  0
  6 18  1  0
  2  1  1  0
  7  8  1  0
 23 24  1  0
 16 17  1  0
 11 12  1  0
 17 18  1  0
 12 14  1  0
 23 22  2  0
 12 13  2  0
  6  5  1  0
 22 39  1  0
 21 38  1  0
  4 28  1  0
  6 29  1  6
 18 34  1  1
  9 30  1  0
 10 31  1  0
 15 33  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 24 40  1  0
 14 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₇

Average Mass

332.3080 Da

Monoisotopic Mass

332.08960 Da

IUPAC Name

(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Traditional Name

(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C2=C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O2)C([H])([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1

InChI Key

MKLYIYQQEIPMNR-HZPDHXFCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Morinda citrifolia	JEOL database	Nguyen, P. -H., et al, J. Nat. Prod. 76, 2080 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Benzo-1,4-dioxane
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Para-dioxin
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.15	ALOGPS
logP	1.84	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.96 m³·mol⁻¹	ChemAxon
Polarizability	33.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31144864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72947031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen, P. -H., et al. (2013). Nguyen, P. -H., et al, J. Nat. Prod. 76, 2080 (2013). J. Nat. Prod..

Showing NP-Card for (7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol (NP0042956)

MOL for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

3D MOL for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

3D SDF for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

3D-SDF for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

PDB for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

3D PDB for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

SMILES for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

INCHI for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

Structure for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)

3D Structure for NP0042956 ((7R,8R)-3-methoxy-1'-carboxy-4',7-epoxy-8,3'-oxyneolignan-4,9-diol)