NP-MRD: Showing NP-Card for Ohioensin A (NP0051734)

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Record Information

Version

2.0

Created at

2022-04-27 22:59:18 UTC

Updated at

2022-04-27 22:59:18 UTC

NP-MRD ID

NP0051734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ohioensin A

Description

Ohioensin-A belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. Ohioensin A is found in Polytrichastrum alpinum, Polytrichastrum ohioense and Polytrichum ohioense. Ohioensin A was first documented in 2021 (PMID: 33500463). Based on a literature review very few articles have been published on Ohioensin-A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200592D          

 28 33  0  0  1  0            999 V2000
    0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6203   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1604   -1.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

     RDKit          3D

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.2773   -4.2950    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -3.0987    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -2.2851    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -1.2101   -0.2558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7414   -0.4050   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -1.0518    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -0.3420    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.0268    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.6552    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.9735   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    1.6395   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.9870    0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8493    1.7515   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    3.0941   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    3.8336   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    5.2001   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    3.2186   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.8533   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.1388   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.3290   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -0.9211    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -0.2943    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089   -2.2608    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -3.0300    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -4.3475    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -2.3856    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -1.0346    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.4087   -0.4192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3184   -2.8863    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.7747    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -1.8022   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -2.1399    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.8738    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    1.5751    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    2.7392    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    0.9917    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    3.5385   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    5.5470   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    3.7454   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    1.4246   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -0.7084    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -2.8033    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -4.9412    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.3045   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 19  2  0
 19 18  1  0
 18 17  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  4  5  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
 17 15  1  0
 27 20  1  0
 12 28  1  0
 12 13  1  0
  2 26  1  0
  6  5  1  0
 16 38  1  0
 14 37  1  0
 18 40  1  0
 17 39  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 28 44  1  6
  4 31  1  6
  3 29  1  0
  3 30  1  0
 12 36  1  1
  9 35  1  0
  8 34  1  0
  7 33  1  0
  6 32  1  0
M  END


  Mrv1652304282200592D          

 28 33  0  0  1  0            999 V2000
    0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6203   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1604   -1.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C=C1)C1=C(O)C=C(O)C3=C1[C@@H]1[C@H](CC3=O)C3=C(O[C@@H]21)C=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1

> <INCHI_KEY>
DBGJQYIYUBGFLT-GQIHDASDSA-N

> <FORMULA>
C23H16O5

> <MOLECULAR_WEIGHT>
372.376

> <EXACT_MASS>
372.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.757233930059215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,15S,23S)-4,9,11-trihydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2(7),3,5,8,10,12(24),16(21),17,19-nonaen-13-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.188671518333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.101082913791926

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.541280041673815

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890946028060318

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
102.87620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,15S,23S)-4,9,11-trihydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2(7),3,5,8,10,12(24),16(21),17,19-nonaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.008  -2.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.512  -1.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.504  -0.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.008  -0.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.512  -1.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.504  -2.995   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.008  -4.450   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.016   0.788   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.008   1.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.520   1.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.529   0.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.024  -0.958   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.033  -2.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.016  -3.868   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.512  -5.323   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.545  -1.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.049  -0.376   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.041   0.788   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.561  -0.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.569  -1.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.065  -2.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.553  -2.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.024   3.117   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.016   4.281   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.504   3.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   2.534   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.520   5.736   0.000  0.00  0.00           O+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10   27                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    1   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   11                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   10   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26    9                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₆O₅

Average Mass

372.3760 Da

Monoisotopic Mass

372.09977 Da

IUPAC Name

(1R,15S,23S)-4,9,11-trihydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2(7),3,5,8,10,12(24),16(21),17,19-nonaen-13-one

Traditional Name

(1R,15S,23S)-4,9,11-trihydroxy-22-oxahexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{16,21}]tetracosa-2(7),3,5,8,10,12(24),16(21),17,19-nonaen-13-one

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)C1=C(O)C=C(O)C3=C1[C@@H]1[C@H](CC3=O)C3=C(O[C@@H]21)C=CC=C3

InChI Identifier

InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1

InChI Key

DBGJQYIYUBGFLT-GQIHDASDSA-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
Polytrichastrum alpinum	LOTUS Database	35616633
Polytrichastrum ohioense	LOTUS Database	35616633
Polytrichum ohioense	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Substituents

Isoflavan
Naphthopyran
Phenanthrene
Xanthene
Dibenzopyran
1-naphthol
Chromane
Tetralin
Benzopyran
1-benzopyran
Naphthalene
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Vinylogous acid
Ketone
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavans (CHEBI:7732 )

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	3.88	ALOGPS
logP	4.19	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.88 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	6	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

C00003009

Chemspider ID

390955

KEGG Compound ID

C09956

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bai X, Tang Y, Li Q, Chen Y, Liu D, Liu G, Fan X, Ma R, Wang S, Li L, Zhou K, Zheng Y, Liu Z: Network pharmacology integrated molecular docking reveals the bioactive components and potential targets of Morinda officinalis-Lycium barbarum coupled-herbs against oligoasthenozoospermia. Sci Rep. 2021 Jan 26;11(1):2220. doi: 10.1038/s41598-020-80780-6. [PubMed:33500463 ]

Showing NP-Card for Ohioensin A (NP0051734)

MOL for NP0051734 (Ohioensin A)

3D MOL for NP0051734 (Ohioensin A)

3D SDF for NP0051734 (Ohioensin A)

3D-SDF for NP0051734 (Ohioensin A)

PDB for NP0051734 (Ohioensin A)

3D PDB for NP0051734 (Ohioensin A)

SMILES for NP0051734 (Ohioensin A)

INCHI for NP0051734 (Ohioensin A)

Structure for NP0051734 (Ohioensin A)

3D Structure for NP0051734 (Ohioensin A)