NP-MRD: Showing NP-Card for arisanschinin L, schisanwilsonin B (NP0034774)

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Record Information

Version

2.0

Created at

2021-06-20 18:24:23 UTC

Updated at

2021-06-30 00:05:23 UTC

NP-MRD ID

NP0034774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arisanschinin L, schisanwilsonin B

Provided By

JEOL Database JEOL Logo

Description

arisanschinin L, schisanwilsonin B is found in Kadsura heteroclita , Schisandra arisanensis, Schisandra chinensis and Schisandra propinqua. arisanschinin L, schisanwilsonin B was first documented in 2009 (Cheng, Y. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120243D          

 71 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  4 42  1  0
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  4 44  1  0
M  END


  Mrv1652306202120243D          

 71 74  0  0  0  0            999 V2000
   -5.3070   -4.6106    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -4.2086    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -3.4586    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.8645    2.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -3.2097    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -3.6869   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -2.3921    0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -1.9995   -0.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2881   -0.6052    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.2860    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.9607    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.3349    3.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    0.3618    4.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    1.9177    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.1452    1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    4.0720    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    1.6155   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    2.5641   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.5960   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.3730   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.1129   -2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.8335   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.0483   -4.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.3386   -5.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.5647   -4.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.8164   -3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.6506   -2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.9217   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    1.1095   -5.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    0.4516   -6.5791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0744   -0.4630   -6.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -1.6836   -2.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805   -3.0486   -1.8854 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7844   -4.1203   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -3.0989   -0.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -3.1043    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -4.4168   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -4.1983    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -5.7014    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -4.2745    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -4.5876    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -3.1358    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.7709    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -3.2059    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -1.9210   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.0449    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.0645    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.8173    5.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.5068    4.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    4.2339    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    5.0288    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    3.7446    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    3.0636   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    3.2056   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.5951   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.7715   -4.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    2.8904   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    3.6408   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    3.2776   -3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.1025   -6.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    1.2135   -7.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.8261   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -1.1581   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -3.3400   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -5.1125   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -4.1882   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -3.8803   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.2255    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -3.1524    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -3.9969    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -4.4058   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 22 23  2  0  0  0  0
 27 28  1  0  0  0  0
 11 10  2  0  0  0  0
 15 16  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9 20  2  0  0  0  0
 35 37  1  0  0  0  0
 26 21  2  0  0  0  0
 33 34  1  0  0  0  0
 22 32  1  0  0  0  0
  7  5  1  0  0  0  0
 21 20  1  0  0  0  0
  5  6  2  0  0  0  0
  9  8  1  0  0  0  0
 35 36  1  0  0  0  0
 25 26  1  0  0  0  0
 18 19  1  0  0  0  0
 25 24  2  0  0  0  0
 32 33  1  0  0  0  0
 20 17  1  0  0  0  0
  8 35  1  0  0  0  0
 33 35  1  0  0  0  0
 21 22  1  0  0  0  0
 24 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 27  1  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
 17 14  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 23 56  1  0  0  0  0
 10 46  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
  8 45  1  0  0  0  0
 33 64  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 37 71  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C2C([H])([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m1/s1

> <INCHI_KEY>
BKGUPIVDQHHVMV-LBVKIKDFSA-N

> <FORMULA>
C28H34O9

> <MOLECULAR_WEIGHT>
514.571

> <EXACT_MASS>
514.220282675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.918941430781445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9S,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.6180458443333325

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.672234451303012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.379564651000063

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
136.1127

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -5.3070   -4.6106    2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -4.2086    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -3.4586    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.8645    2.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -3.2097    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -3.6869   -0.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -2.3921    0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -1.9995   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.6052    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.2860    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.9607    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.3349    3.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    0.3618    4.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    1.9177    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.1452    1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    4.0720    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    1.6155   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    2.5641   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.5960   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.3730   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    0.1129   -2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.8335   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.0483   -4.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -0.3386   -5.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.5647   -4.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.8164   -3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.6506   -2.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.9217   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    1.1095   -5.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    0.4516   -6.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.4630   -6.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -1.6836   -2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -3.0486   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -4.1203   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -3.0989   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -3.1043    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -4.4168   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -4.1983    3.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -5.7014    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -4.2745    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -4.5876    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -3.1358    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.7709    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -3.2059    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -1.9210   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.0449    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.0645    4.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.8173    5.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.5068    4.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    4.2339    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    5.0288    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    3.7446    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    3.0636   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    3.2056   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.5951   -1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.7715   -4.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    2.8904   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    3.6408   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    3.2776   -3.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.1025   -6.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    1.2135   -7.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -1.8261   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -1.1581   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -3.3400   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -5.1125   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -4.1882   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -3.8803   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -2.2255    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -3.1524    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -3.9969    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -4.4058   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -5.307  -4.611   2.046  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.202  -4.209   1.122  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.116  -3.459   1.400  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.773  -2.865   2.733  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.171  -3.210   0.266  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.283  -3.687  -0.855  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.166  -2.392   0.663  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.209  -2.000  -0.361  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.288  -0.605   0.041  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.439  -0.286   1.415  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.902   0.961   1.843  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.062   1.335   3.151  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.795   0.362   4.151  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.227   1.918   0.879  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.706   3.145   1.275  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.625   4.072   1.366  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.125   1.615  -0.486  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.481   2.564  -1.422  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.900   2.596  -1.579  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.612   0.373  -0.927  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.450   0.113  -2.374  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.283  -0.834  -3.034  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.146  -1.048  -4.418  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.186  -0.339  -5.104  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.639   0.565  -4.480  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.529   0.816  -3.122  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.378   1.651  -2.440  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.554   2.922  -3.059  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.536   1.109  -5.350  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.177   0.452  -6.579  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.074  -0.463  -6.434  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.284  -1.684  -2.276  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.681  -3.049  -1.885  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.784  -4.120  -1.987  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.925  -3.099  -0.512  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.884  -3.104   0.691  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.315  -4.417  -0.470  0.00  0.00           O+0
HETATM   38  H   UNK     0      -5.214  -4.198   3.051  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.338  -5.701   2.129  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.266  -4.274   1.637  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.332  -4.588   0.106  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.476  -3.136   3.522  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.761  -1.771   2.672  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.784  -3.206   3.060  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.768  -1.921  -1.301  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.179  -1.045   2.148  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.259   0.065   4.139  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.000   0.817   5.124  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.453  -0.507   4.044  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.153   4.234   0.391  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.033   5.029   1.706  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.121   3.745   2.099  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.384   3.064  -0.716  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.123   3.206  -2.460  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.312   1.595  -1.750  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.763  -1.772  -4.943  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.394   2.890  -3.759  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.805   3.641  -2.273  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.644   3.278  -3.556  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.047  -0.103  -6.949  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.906   1.214  -7.319  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.147  -1.826  -2.941  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.700  -1.158  -1.410  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.945  -3.340  -2.651  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.413  -5.112  -1.713  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.155  -4.188  -3.016  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.639  -3.880  -1.346  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.534  -2.225   0.712  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.325  -3.152   1.633  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.519  -3.997   0.695  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.465  -4.406  -1.063  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   42   43   44                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   35   45                                             
CONECT    9   10   20    8                                                  
CONECT   10   11    9   46                                                  
CONECT   11   12   14   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   47   48   49                                             
CONECT   14   11   17   15                                                  
CONECT   15   16   14                                                       
CONECT   16   15   50   51   52                                             
CONECT   17   20   18   14                                                  
CONECT   18   19   17                                                       
CONECT   19   18   53   54   55                                             
CONECT   20    9   21   17                                                  
CONECT   21   26   20   22                                                  
CONECT   22   23   32   21                                                  
CONECT   23   22   24   56                                                  
CONECT   24   23   25   31                                                  
CONECT   25   26   24   29                                                  
CONECT   26   21   25   27                                                  
CONECT   27   28   26                                                       
CONECT   28   27   57   58   59                                             
CONECT   29   30   25                                                       
CONECT   30   31   29   60   61                                             
CONECT   31   24   30                                                       
CONECT   32   22   33   62   63                                             
CONECT   33   34   32   35   64                                             
CONECT   34   33   65   66   67                                             
CONECT   35   37   36    8   33                                             
CONECT   36   35   68   69   70                                             
CONECT   37   35   71                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   23                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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    1.0624    1.3349    3.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7064    3.1452    1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₉

Average Mass

514.5710 Da

Monoisotopic Mass

514.22028 Da

IUPAC Name

(8S,9S,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

Traditional Name

(8S,9S,10R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C2C([H])([H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m1/s1

InChI Key

BKGUPIVDQHHVMV-LBVKIKDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura heteroclita	Plant	KNApSAcK
Schisandra arisanensis	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 72, 1663 (2009)
Schisandra chinensis	Plant	KNApSAcK
Schisandra propinqua	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.1	ALOGPS
logP	4.62	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.11 m³·mol⁻¹	ChemAxon
Polarizability	54.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Cheng, Y. -B., et al. (2009). Cheng, Y. -B., et al, J. Nat. Prod. 72, 1663 (2009). J. Nat. Prod..

Showing NP-Card for arisanschinin L, schisanwilsonin B (NP0034774)

MOL for NP0034774 (arisanschinin L, schisanwilsonin B)

3D MOL for NP0034774 (arisanschinin L, schisanwilsonin B)

3D SDF for NP0034774 (arisanschinin L, schisanwilsonin B)

3D-SDF for NP0034774 (arisanschinin L, schisanwilsonin B)

PDB for NP0034774 (arisanschinin L, schisanwilsonin B)

3D PDB for NP0034774 (arisanschinin L, schisanwilsonin B)

SMILES for NP0034774 (arisanschinin L, schisanwilsonin B)

INCHI for NP0034774 (arisanschinin L, schisanwilsonin B)

Structure for NP0034774 (arisanschinin L, schisanwilsonin B)

3D Structure for NP0034774 (arisanschinin L, schisanwilsonin B)