NP-MRD: Showing NP-Card for (+)-pisatin (NP0035829)

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Record Information

Version

2.0

Created at

2021-06-20 19:10:00 UTC

Updated at

2021-06-30 00:07:04 UTC

NP-MRD ID

NP0035829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-pisatin

Provided By

JEOL Database JEOL Logo

Description

(+)-Pisatin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. (+)-pisatin is found in Lathyrus odoratus, Lathyrus sativus, Millettia pachyloba and Tephrosia candida. (+)-pisatin was first documented in 1961 (PMID: 13734533). Based on a literature review a small amount of articles have been published on (+)-pisatin (PMID: 21510635) (PMID: 17707445) (PMID: 33327391) (PMID: 33088193).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121103D          

 37 41  0  0  0  0            999 V2000
   -5.2077    2.1750   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    2.0368    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.7083    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    1.5686    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.2463    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.0507    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.1669    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.5111    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.9925   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.0915   -0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6584    0.6107    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2895    1.8251    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3996    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8139    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.8271    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4038    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -2.0028    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.9800    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.4521    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.7703    1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -3.3850    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -3.3560    1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6873   -2.3807    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.4301    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    1.2335   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.9902   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.7185    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.1536    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.6066   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.0400   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.9148   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.4067   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.3712   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -2.4550    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.5958    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -3.1301    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -4.3480    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  2  0  0  0  0
 13 18  2  0  0  0  0
  7  9  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
  6 20  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  8  7  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
  2  1  1  0  0  0  0
 20 35  1  1  0  0  0
 11 20  1  0  0  0  0
 11 12  1  6  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
  8 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 17 34  1  0  0  0  0
 14 33  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 32  1  0  0  0  0
M  END

     RDKit          3D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -5.2077    2.1750   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    2.0368    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.7083    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    1.5686    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.2463    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.0507    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.1669    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.5111    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.9925   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.0915   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.6107    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2895    1.8251    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3996    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8139    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.8271    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4038    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -2.0028    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.9800    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.4521    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.7703    1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -3.3850    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -3.3560    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.3807    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.4301    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    1.2335   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.9902   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.7185    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.1536    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.6066   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.0400   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.9148   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.4067   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.3712   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -2.4550    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.5958    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -3.1301    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -4.3480    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  5  4  1  0
  6  5  2  0
 20 19  1  0
 19 18  1  0
 13 11  1  0
  4  3  2  0
 13 18  2  0
  7  9  1  0
 18 17  1  0
 17 16  2  0
  6 20  1  0
 15 14  2  0
 14 13  1  0
 15 16  1  0
 11 10  1  0
 10  9  1  0
  3  2  1  0
  3  8  1  0
  8  7  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
  2  1  1  0
 20 35  1  1
 11 20  1  0
 11 12  1  6
  5 28  1  0
  4 27  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 17 34  1  0
 14 33  1  0
 22 36  1  0
 22 37  1  0
 12 32  1  0
M  END


  Mrv1652306202121103D          

 37 41  0  0  0  0            999 V2000
   -5.2077    2.1750   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    2.0368    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.7083    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    1.5686    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.2463    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.0507    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.1669    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.5111    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.9925   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.0915   -0.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6584    0.6107    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2895    1.8251    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3996    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8139    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.8271    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4038    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -2.0028    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.9800    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.4521    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.7703    1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -3.3850    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -3.3560    1.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6873   -2.3807    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.4301    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    1.2335   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.9902   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.7185    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.1536    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.6066   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.0400   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.9148   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.4067   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.3712   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -2.4550    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.5958    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -3.1301    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -4.3480    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  2  0  0  0  0
 13 18  2  0  0  0  0
  7  9  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
  6 20  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  8  7  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
  2  1  1  0  0  0  0
 20 35  1  1  0  0  0
 11 20  1  0  0  0  0
 11 12  1  6  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
  8 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 17 34  1  0  0  0  0
 14 33  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C3=C(O[C@]1([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1OC2([H])[H])C([H])=C1OC([H])([H])OC1=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1

> <INCHI_KEY>
LZMRDTLRSDRUSU-SJORKVTESA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.293

> <EXACT_MASS>
314.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30180903933076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2(10),3,8,13,15,17-hexaen-1-ol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7808418036666658

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.975073455591103

> <JCHEM_PKA_STRONGEST_BASIC>
-4.121902870524452

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
77.935

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2(10),3,8,13,15,17-hexaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -5.2077    2.1750   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    2.0368    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.7083    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    1.5686    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.2463    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.0507    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.1669    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.5111    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.9925   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.0915   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.6107    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2895    1.8251    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3996    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8139    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.8271    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4038    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -2.0028    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.9800    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.4521    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.7703    1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -3.3850    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -3.3560    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.3807    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.4301    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    1.2335   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.9902   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.7185    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.1536    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.6066   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.0400   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.9148   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.4067   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.3712   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -2.4550    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.5958    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -3.1301    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -4.3480    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  5  4  1  0
  6  5  2  0
 20 19  1  0
 19 18  1  0
 13 11  1  0
  4  3  2  0
 13 18  2  0
  7  9  1  0
 18 17  1  0
 17 16  2  0
  6 20  1  0
 15 14  2  0
 14 13  1  0
 15 16  1  0
 11 10  1  0
 10  9  1  0
  3  2  1  0
  3  8  1  0
  8  7  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
  2  1  1  0
 20 35  1  1
 11 20  1  0
 11 12  1  6
  5 28  1  0
  4 27  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 17 34  1  0
 14 33  1  0
 22 36  1  0
 22 37  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.208   2.175  -0.096  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.615   2.037   1.189  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.288   1.708   1.226  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.756   1.569   2.510  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.410   1.246   2.693  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.573   1.051   1.588  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.118   1.167   0.305  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.460   1.511   0.121  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.376   0.993  -0.835  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.726   0.092  -0.642  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.658   0.611   0.451  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.289   1.825   0.046  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.664  -0.400   0.876  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.831  -0.814   0.251  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.526  -1.827   0.881  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.089  -2.404   2.062  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.930  -2.003   2.695  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.237  -0.980   2.077  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.063  -0.452   2.556  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.895   0.770   1.784  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.927  -3.385   2.496  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.940  -3.356   1.469  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.687  -2.381   0.437  0.00  0.00           O+0
HETATM   24  H   UNK     0      -6.262   2.430   0.048  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.166   1.234  -0.654  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.742   2.990  -0.660  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.397   1.718   3.376  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.017   1.154   3.704  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.829   1.607  -0.894  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.257   0.040  -1.599  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.337  -0.915  -0.433  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.580   2.407  -0.286  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.180  -0.371  -0.674  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.591  -2.455   3.617  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.325   1.596   2.372  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.906  -3.130   1.936  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.997  -4.348   1.006  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    8                                                  
CONECT    4    5    3   27                                                  
CONECT    5    4    6   28                                                  
CONECT    6    7    5   20                                                  
CONECT    7    6    9    8                                                  
CONECT    8    3    7   29                                                  
CONECT    9    7   10                                                       
CONECT   10   11    9   30   31                                             
CONECT   11   13   10   20   12                                             
CONECT   12   11   32                                                       
CONECT   13   11   18   14                                                  
CONECT   14   15   13   33                                                  
CONECT   15   14   16   23                                                  
CONECT   16   17   15   21                                                  
CONECT   17   18   16   34                                                  
CONECT   18   19   13   17                                                  
CONECT   19   20   18                                                       
CONECT   20   19    6   35   11                                             
CONECT   21   16   22                                                       
CONECT   22   21   23   36   37                                             
CONECT   23   22   15                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
CONECT   37   22                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

RDKit          3D

37 41  0  0  0  0  0  0  0  0999 V2000
   -5.2077    2.1750   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    2.0368    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.7083    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    1.5686    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    1.2463    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    1.0507    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.1669    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.5111    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.9925   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    0.0915   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.6107    0.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2895    1.8251    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3996    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.8139    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -1.8271    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.4038    2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -2.0028    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.9800    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.4521    2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.7703    1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9268   -3.3850    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -3.3560    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.3807    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    2.4301    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    1.2335   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.9902   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.7185    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.1536    3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    1.6066   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.0400   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -0.9148   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.4067   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.3712   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -2.4550    3.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    1.5958    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -3.1301    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -4.3480    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  5  4  1  0
  6  5  2  0
 20 19  1  0
 19 18  1  0
 13 11  1  0
  4  3  2  0
 13 18  2  0
  7  9  1  0
 18 17  1  0
 17 16  2  0
  6 20  1  0
 15 14  2  0
 14 13  1  0
 15 16  1  0
 11 10  1  0
 10  9  1  0
  3  2  1  0
  3  8  1  0
  8  7  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
  2  1  1  0
 20 35  1  1
 11 20  1  0
 11 12  1  6
  5 28  1  0
  4 27  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 17 34  1  0
 14 33  1  0
 22 36  1  0
 22 37  1  0
 12 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(6AR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12ah)-ol	ChEBI
(6AR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan	ChEBI
6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan	ChEBI
Pisatin	ChEBI
Pisatin, (6ar-cis)-isomer	MeSH
(-)-Pisatin	MeSH
Pisatin, (6as-cis)-isomer	MeSH
(S,S)-Pisatin	MeSH

Chemical Formula

C₁₇H₁₄O₆

Average Mass

314.2930 Da

Monoisotopic Mass

314.07904 Da

IUPAC Name

(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2(10),3,8,13,15,17-hexaen-1-ol

Traditional Name

(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2(10),3,8,13,15,17-hexaen-1-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C3=C(O[C@]1([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1OC2([H])[H])C([H])=C1OC([H])([H])OC1=C3[H]

InChI Identifier

InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1

InChI Key

LZMRDTLRSDRUSU-SJORKVTESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Caragana spp.	KNApSAcK Database	22123792
Lathyrus odoratus	LOTUS Database	35616633
Lathyrus sativus	LOTUS Database	35616633
Lathyrus spp.	KNApSAcK Database	22123792
Millettia pachyloba	Plant	KNApSAcK
Pisum sativum	KNApSAcK Database	22123792
Tephrosia bidwillii	KNApSAcK Database	22123792
Tephrosia candida	JEOL database	Hegazy, M. -E. F., et al, J. Nat. Prod. 74, 937 (2011)
Trifolium pratense	KNApSAcK Database	22123792

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Benzofuran
Coumaran
Anisole
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:67347 )
aromatic ether (CHEBI:67347 )
pterocarpans (CHEBI:67347 )
pterocarpans (C10516 )
Pterocarpanes (C10516 )
Pterocarpans (LMPK12070126 )

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	1.75	ALOGPS
logP	1.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	77.94 m³·mol⁻¹	ChemAxon
Polarizability	32.3 Å³	ChemAxon
Number of Rings	5	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

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

67347

Good Scents ID

Not Available

References

General References

Hegazy ME, El-Hamd H Mohamed A, El-Halawany AM, Djemgou PC, Shahat AA, Pare PW: Estrogenic activity of chemical constituents from Tephrosia candida. J Nat Prod. 2011 May 27;74(5):937-42. doi: 10.1021/np100378d. Epub 2011 Apr 21. [PubMed:21510635 ]
PERRIN DR, BOTTOMLEY W: Pisatin: an antifungal substance from Pisum sativum L. Nature. 1961 Jul 1;191:76-7. doi: 10.1038/191076a0. [PubMed:13734533 ]
Kaimoyo E, VanEtten HD: Inactivation of pea genes by RNAi supports the involvement of two similar O-methyltransferases in the biosynthesis of (+)-pisatin and of chiral intermediates with a configuration opposite that found in (+)-pisatin. Phytochemistry. 2008 Jan;69(1):76-87. doi: 10.1016/j.phytochem.2007.06.013. Epub 2007 Aug 17. [PubMed:17707445 ]
Hadwiger LA: Nonhost Disease Resistance in Pea: Chitosan's Suggested Role in DNA Minor Groove Actions Relative to Phytoalexin-Eliciting Anti-Cancer Compounds. Molecules. 2020 Dec 14;25(24). pii: molecules25245913. doi: 10.3390/molecules25245913. [PubMed:33327391 ]
Uchida K, Aoki T, Suzuki H, Akashi T: Molecular cloning and biochemical characterization of isoflav-3-ene synthase, a key enzyme of the biosyntheses of (+)-pisatin and coumestrol. Plant Biotechnol (Tokyo). 2020 Sep 25;37(3):301-310. doi: 10.5511/plantbiotechnology.20.0421a. [PubMed:33088193 ]
Hegazy, M. -E. F., et al. (2011). Hegazy, M. -E. F., et al, J. Nat. Prod. 74, 937 (2011). J. Nat. Prod..

Showing NP-Card for (+)-pisatin (NP0035829)

MOL for NP0035829 ((+)-pisatin)

3D MOL for NP0035829 ((+)-pisatin)

3D SDF for NP0035829 ((+)-pisatin)

3D-SDF for NP0035829 ((+)-pisatin)

PDB for NP0035829 ((+)-pisatin)

3D PDB for NP0035829 ((+)-pisatin)

SMILES for NP0035829 ((+)-pisatin)

INCHI for NP0035829 ((+)-pisatin)

Structure for NP0035829 ((+)-pisatin)

3D Structure for NP0035829 ((+)-pisatin)