NP-MRD: Showing NP-Card for pre-schisanartanin L (NP0041871)

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Record Information

Version

2.0

Created at

2021-06-20 23:40:36 UTC

Updated at

2021-06-30 00:16:38 UTC

NP-MRD ID

NP0041871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pre-schisanartanin L

Provided By

JEOL Database JEOL Logo

Description

pre-schisanartanin L is found in Schisandra chinensis (Turcz.) Baill. pre-schisanartanin L was first documented in 2012 (Wang, J.-R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101403D          

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M  END

     RDKit          3D

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   -3.0452    0.7683    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    0.0756    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -1.5058    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 10  3  1  0
 10  8  1  0
 11 10  1  0
  8 11  1  0
 25 26  2  0
 23 24  1  6
 34 73  1  1
 24 25  1  0
 39 40  2  0
 28 29  1  0
 11 12  1  0
 34 23  1  0
 12 14  1  0
 29 30  1  0
 14 15  2  0
 15 16  1  0
 23 22  1  0
 30 34  1  0
 34 35  1  0
  5 22  1  1
 16 17  2  0
 17 19  1  0
 19 21  1  0
 21 15  1  0
 25 27  1  0
 17 18  1  0
 35 36  1  0
 19 20  2  0
 36 38  1  0
 12 13  1  0
 30 31  1  1
  5  4  1  0
  3  4  1  0
 27 28  1  0
 36 37  1  0
 28 66  1  6
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 23 28  1  0
 10 51  1  1
 30 32  1  0
  8  9  1  6
 11 52  1  6
  3 39  1  0
  3  2  1  1
 39 38  1  0
 14 57  1  0
 38  5  1  0
 32 33  1  0
  5  6  1  0
  2  1  1  0
 27 64  1  0
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 22 62  1  0
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 35 74  1  0
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 12 53  1  1
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 13 54  1  0
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 37 77  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 33 72  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306212101403D          

 78 84  0  0  0  0            999 V2000
   -2.2520    3.2080    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    2.7616   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    1.3756   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568    0.7481   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.6162   -0.0600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3538   -1.4819   -1.3427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8523   -0.8314   -2.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8564    0.1764   -3.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8117   -0.4162   -4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    1.2445   -2.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4831    1.6497   -3.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1050    2.2339   -3.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1825    3.7670   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.8093   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.1590   -3.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.7354   -4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.0758   -4.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.5716   -4.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    0.0790   -2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.4775   -1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.7789   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1433    0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2191   -0.4260    1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1649    0.9901    1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.4300    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    2.6042    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    0.2963    1.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2247   -0.8475    2.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3625   -1.0545    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -1.4880    3.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0367   -3.0074    3.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.1475    5.4937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1928   -1.5312    6.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.6622    3.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3543   -1.2070    3.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2801    2.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5989   -0.5023    2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -0.5941    0.7957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0659    0.5606    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    0.8085    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.6657    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    4.2670    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    3.1189    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.4658   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -1.7023   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -1.6146   -3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -0.4003   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -0.7645   -5.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512   -1.2657   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2077    4.2101   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    4.1272   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    2.0635   -5.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.9213   -5.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.1243   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.6415   -4.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.4620   -5.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.2124    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.0712   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.1181    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.5306    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.7866    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -3.5167    4.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -3.2905    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -3.4077    4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -1.6544    6.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.0721    5.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -1.2646    7.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.3168    3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821   -2.2143    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -1.3227    4.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.7683    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    0.0756    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -1.5058    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
  8 11  1  0  0  0  0
 25 26  2  0  0  0  0
 23 24  1  6  0  0  0
 34 73  1  1  0  0  0
 24 25  1  0  0  0  0
 39 40  2  0  0  0  0
 28 29  1  0  0  0  0
 11 12  1  0  0  0  0
 34 23  1  0  0  0  0
 12 14  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 23 22  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 22  1  1  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 15  1  0  0  0  0
 25 27  1  0  0  0  0
 17 18  1  0  0  0  0
 35 36  1  0  0  0  0
 19 20  2  0  0  0  0
 36 38  1  0  0  0  0
 12 13  1  0  0  0  0
 30 31  1  1  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  1  0  0  0  0
 36 37  1  0  0  0  0
 28 66  1  6  0  0  0
 38 78  1  1  0  0  0
 23 28  1  0  0  0  0
 10 51  1  1  0  0  0
 30 32  1  0  0  0  0
  8  9  1  6  0  0  0
 11 52  1  6  0  0  0
  3 39  1  0  0  0  0
  3  2  1  1  0  0  0
 39 38  1  0  0  0  0
 14 57  1  0  0  0  0
 38  5  1  0  0  0  0
 32 33  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  6  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 12 53  1  1  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 37 77  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 33 72  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@]34O[C@](OC([H])([H])[H])(C(=O)[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H])[C@@]1([H])[C@@]([H])([C@@]([H])(C(\[H])=C2/OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-14(8-16-9-15(2)25(35)37-16)21-23-26(21,3)6-7-28-12-29-18(27(4,13-31)38-19(29)11-20(33)39-29)10-17(32)22(28)24(34)30(23,36-5)40-28/h8-9,14,17-19,21-23,31-32H,6-7,10-13H2,1-5H3/b16-8-/t14-,17+,18+,19-,21-,22+,23+,26-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
ATGRFDAARHVJOV-FGROWMEHSA-N

> <FORMULA>
C30H38O10

> <MOLECULAR_WEIGHT>
558.624

> <EXACT_MASS>
558.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.98432809086293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,9R,10S,12S,13R,15S,16S,17R,18R)-12-hydroxy-9-(hydroxymethyl)-15-methoxy-9,18-dimethyl-17-[(2S)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.7128044659999992

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.102773628332457

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.707790113137026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949280155235275

> <JCHEM_POLAR_SURFACE_AREA>
137.82000000000002

> <JCHEM_REFRACTIVITY>
139.9365

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,9R,10S,12S,13R,15S,16S,17R,18R)-12-hydroxy-9-(hydroxymethyl)-15-methoxy-9,18-dimethyl-17-[(2S)-1-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
   -2.2520    3.2080    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    2.7616   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    1.3756   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568    0.7481   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.6162   -0.0600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3538   -1.4819   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.8314   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1764   -3.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8117   -0.4162   -4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    1.2445   -2.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4831    1.6497   -3.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1050    2.2339   -3.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1825    3.7670   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.8093   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.1590   -3.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.7354   -4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.0758   -4.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.5716   -4.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    0.0790   -2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.4775   -1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.7789   -2.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1433    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.4260    1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1649    0.9901    1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.4300    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    2.6042    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    0.2963    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3625   -1.0545    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3543   -1.2070    3.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.2801    2.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2611   -0.7645   -5.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512   -1.2657   -3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.3137   -4.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    1.5363   -2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    2.1476   -4.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.9430   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    4.1532   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    4.2101   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    4.1272   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    2.0635   -5.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.9213   -5.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.1243   -4.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.6415   -4.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.4620   -5.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.2124    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.0712   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    0.1181    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.5306    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.7866    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -3.5167    4.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -3.2905    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -3.4077    4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -1.6544    6.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.0721    5.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -1.2646    7.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.3168    3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821   -2.2143    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -1.3227    4.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.7683    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2282    0.0756    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -1.5058    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 10  3  1  0
 10  8  1  0
 11 10  1  0
  8 11  1  0
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 23 24  1  6
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  5 22  1  1
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 35 36  1  0
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 12 13  1  0
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  5  4  1  0
  3  4  1  0
 27 28  1  0
 36 37  1  0
 28 66  1  6
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 10 51  1  1
 30 32  1  0
  8  9  1  6
 11 52  1  6
  3 39  1  0
  3  2  1  1
 39 38  1  0
 14 57  1  0
 38  5  1  0
 32 33  1  0
  5  6  1  0
  2  1  1  0
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 22 63  1  0
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 36 76  1  6
  6 44  1  0
  6 45  1  0
  7 46  1  0
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 12 53  1  1
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 37 77  1  0
  9 48  1  0
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  9 50  1  0
 33 72  1  0
  1 41  1  0
  1 42  1  0
  1 43  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      -2.252   3.208   0.531  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.165   2.762  -0.456  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.108   1.376  -0.756  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.857   0.748  -0.447  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.088  -0.616  -0.060  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.354  -1.482  -1.343  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.852  -0.831  -2.630  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.856   0.176  -3.163  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.812  -0.416  -4.177  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.431   1.244  -2.228  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.483   1.650  -3.357  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.105   2.234  -3.118  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.183   3.767  -3.120  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.100   1.809  -4.171  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.042   1.159  -3.911  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.007   0.735  -4.863  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.973   0.076  -4.233  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.197  -0.572  -4.743  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.594   0.079  -2.814  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.217  -0.478  -1.924  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.431   0.779  -2.634  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.788  -1.143   0.587  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.219  -0.426   1.822  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.165   0.990   1.611  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.121   1.430   1.534  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.420   2.604   1.383  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.087   0.296   1.615  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.225  -0.848   2.078  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.363  -1.054   3.490  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.077  -1.488   3.990  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.037  -3.007   3.796  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.036  -1.147   5.494  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.193  -1.531   6.092  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.930  -0.662   3.160  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.354  -1.207   3.074  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.287  -0.280   2.288  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.599  -0.502   2.834  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.358  -0.594   0.796  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.066   0.561   0.126  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.253   0.809   0.328  0.00  0.00           O+0
HETATM   41  H   UNK     0      -2.387   2.666   1.469  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.449   4.267   0.721  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.223   3.119   0.173  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.881  -2.466  -1.227  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.423  -1.702  -1.456  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.706  -1.615  -3.385  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.865  -0.400  -2.468  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.261  -0.765  -5.057  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.351  -1.266  -3.746  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.555   0.314  -4.516  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.470   1.536  -2.380  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.948   2.148  -4.207  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.734   1.943  -2.134  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.504   4.153  -4.094  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.208   4.210  -2.887  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.900   4.127  -2.377  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.348   2.063  -5.199  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.952   0.921  -5.924  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.087  -0.124  -4.288  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.192  -1.642  -4.512  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.283  -0.462  -5.829  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.894  -2.212   0.809  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.014  -1.071  -0.193  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.479   0.118   0.611  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.890   0.531   2.318  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.509  -1.787   1.590  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.801  -3.517   4.287  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.016  -3.291   2.740  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.967  -3.408   4.210  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.854  -1.654   6.019  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.184  -0.072   5.648  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.151  -1.265   7.027  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.014   0.317   3.658  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.382  -2.214   2.642  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.746  -1.323   4.092  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.045   0.768   2.487  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.228   0.076   2.354  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.950  -1.506   0.648  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3   10    4   39    2                                             
CONECT    4    5    3                                                       
CONECT    5   22    4   38    6                                             
CONECT    6    7    5   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7   10   11    9                                             
CONECT    9    8   48   49   50                                             
CONECT   10    3    8   11   51                                             
CONECT   11   10    8   12   52                                             
CONECT   12   11   14   13   53                                             
CONECT   13   12   54   55   56                                             
CONECT   14   12   15   57                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   58                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   59   60   61                                             
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   15                                                       
CONECT   22   23    5   62   63                                             
CONECT   23   24   34   22   28                                             
CONECT   24   23   25                                                       
CONECT   25   26   24   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   64   65                                             
CONECT   28   29   27   66   23                                             
CONECT   29   28   30                                                       
CONECT   30   29   34   31   32                                             
CONECT   31   30   67   68   69                                             
CONECT   32   30   33   70   71                                             
CONECT   33   32   72                                                       
CONECT   34   73   23   30   35                                             
CONECT   35   34   36   74   75                                             
CONECT   36   35   38   37   76                                             
CONECT   37   36   77                                                       
CONECT   38   36   78   39    5                                             
CONECT   39   40    3   38                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

RDKit          3D

78 84  0  0  0  0  0  0  0  0999 V2000
   -2.2520    3.2080    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    2.7616   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    1.3756   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568    0.7481   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.6162   -0.0600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3538   -1.4819   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.8314   -2.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1764   -3.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8117   -0.4162   -4.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    1.2445   -2.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4831    1.6497   -3.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1050    2.2339   -3.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1825    3.7670   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    1.8093   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.1590   -3.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.7354   -4.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.0758   -4.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.5716   -4.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    0.0790   -2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.4775   -1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8901    0.5306    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -1.7866    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0158   -3.2905    2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -3.4077    4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -1.6544    6.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.0721    5.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₀

Average Mass

558.6240 Da

Monoisotopic Mass

558.24650 Da

IUPAC Name

(1S,3R,7R,9R,10S,12S,13R,15S,16S,17R,18R)-12-hydroxy-9-(hydroxymethyl)-15-methoxy-9,18-dimethyl-17-[(2S)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

Traditional Name

(1S,3R,7R,9R,10S,12S,13R,15S,16S,17R,18R)-12-hydroxy-9-(hydroxymethyl)-15-methoxy-9,18-dimethyl-17-[(2S)-1-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@]34O[C@](OC([H])([H])[H])(C(=O)[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H])[C@@]1([H])[C@@]([H])([C@@]([H])(C(\[H])=C2/OC(=O)C(=C2[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O10/c1-14(8-16-9-15(2)25(35)37-16)21-23-26(21,3)6-7-28-12-29-18(27(4,13-31)38-19(29)11-20(33)39-29)10-17(32)22(28)24(34)30(23,36-5)40-28/h8-9,14,17-19,21-23,31-32H,6-7,10-13H2,1-5H3/b16-8-/t14-,17+,18+,19-,21-,22+,23+,26-,27+,28+,29-,30+/m1/s1

InChI Key

ATGRFDAARHVJOV-FGROWMEHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schisandra chinensis	JEOL database	Wang, J.-R., et al, Eur. J. Org. Chem. 2012, 5471

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	1.89	ALOGPS
logP	1.71	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.94 m³·mol⁻¹	ChemAxon
Polarizability	56.98 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang, J.-R., et al. (2012). Wang, J.-R., et al, Eur. J. Org. Chem. 2012, 5471. Eur. J. Org. Chem..

Showing NP-Card for pre-schisanartanin L (NP0041871)

MOL for NP0041871 (pre-schisanartanin L)

3D MOL for NP0041871 (pre-schisanartanin L)

3D SDF for NP0041871 (pre-schisanartanin L)

3D-SDF for NP0041871 (pre-schisanartanin L)

PDB for NP0041871 (pre-schisanartanin L)

3D PDB for NP0041871 (pre-schisanartanin L)

SMILES for NP0041871 (pre-schisanartanin L)

INCHI for NP0041871 (pre-schisanartanin L)

Structure for NP0041871 (pre-schisanartanin L)

3D Structure for NP0041871 (pre-schisanartanin L)