NP-MRD: Showing NP-Card for propindilactone O (NP0037959)

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Record Information

Version

2.0

Created at

2021-06-20 20:46:00 UTC

Updated at

2021-06-30 00:10:28 UTC

NP-MRD ID

NP0037959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

propindilactone O

Provided By

JEOL Database JEOL Logo

Description

propindilactone O is found in Schisandra propinqua var. propinqua. propindilactone O was first documented in 2009 (Lei, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122463D          

 77 82  0  0  0  0            999 V2000
    1.7947    7.9871   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    6.8903   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    6.1966   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    5.2036   -2.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867    3.7464   -1.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4070    3.7309   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1174   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    3.1841   -2.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6724   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    1.1825    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.9025    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3544    1.7469    2.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4459   -4.9143    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.5446    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -2.3724    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -3.6946    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    1.7947    7.9871   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    6.8903   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6867    3.7464   -1.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6405    3.1841   -2.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6724   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    1.1825    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2967    0.5434    1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1807    1.0035    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.2671    3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.6829    3.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
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 30 32  1  0
 21 58  1  1
 32 34  1  0
 16 17  1  6
 34  9  1  0
 21 20  1  0
  9 10  2  0
 20 18  1  0
 17 18  1  0
 18 19  2  0
 10 11  1  0
  9  7  1  0
 13 29  1  0
  7  5  1  0
 11 12  1  0
 29 28  1  0
 30 31  1  6
 12 13  1  0
 23 24  1  1
 13 15  1  0
 29 70  1  1
 30 10  1  0
  7  8  1  0
  5  6  1  0
 28 27  1  0
 26 65  1  6
 15 16  1  0
 23 25  1  0
 13 14  1  6
  5  4  1  0
  2  3  2  0
 27 26  1  0
 26 16  1  0
 35 36  1  0
 36  2  1  0
 36 37  2  0
  3  4  1  0
  2  1  1  0
 29 30  1  0
 32 33  1  0
  4 35  1  0
  4 42  1  6
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 32 74  1  6
 34 76  1  0
 34 77  1  0
 28 68  1  0
 28 69  1  0
 15 54  1  0
 15 55  1  0
 27 66  1  0
 27 67  1  0
 20 56  1  0
 20 57  1  0
  7 45  1  1
  5 43  1  6
  6 44  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
  3 41  1  0
 14 53  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 33 75  1  0
M  END


  Mrv1652306202122463D          

 77 82  0  0  0  0            999 V2000
    1.7947    7.9871   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    6.8903   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    6.1966   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    5.2036   -2.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867    3.7464   -1.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4070    3.7309   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1174   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    3.1841   -2.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6724   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    1.1825    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.9025    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3544    1.7469    2.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2967    0.5434    1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1807    1.0035    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.2671    3.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3140   -0.6829    3.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1778   -0.2684    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    0.2211    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560    0.6261    1.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.2713    4.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1750   -0.5863    4.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001   -1.9160    4.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -2.8098    4.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5103   -2.8991    5.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -4.1874    4.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.1853    2.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6365   -2.6025    2.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2054   -1.9905    1.2284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4448   -0.6591    1.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -0.3087    0.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7379   -1.0667    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.5327   -1.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7056   -0.3938   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.5711   -2.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2989    5.3268   -3.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    6.3567   -3.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    6.7490   -4.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    8.8911   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    7.7045   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    8.2325   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3417   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    5.5321   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    3.1263   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    2.7987   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.6725   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    2.8642   -3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    2.5463   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    4.1962   -3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    1.4868    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    2.9667    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    2.6771    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    1.6693    3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.4769    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.0594    3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.2415    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.3113    4.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985   -0.1176    4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.1961    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -3.6506    5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.9397    5.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -3.1660    6.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -4.1343    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -4.5674    4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -4.9143    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.5446    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -2.3724    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -3.6946    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.7166    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.8874    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.8364    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8503    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.1497    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -0.7943   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.5249   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.4196   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.2477   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    0.8882   -2.9512 H   0  0  0  0  0  0  0  0  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 26  1  0  0  0  0
 30 32  1  0  0  0  0
 21 58  1  1  0  0  0
 32 34  1  0  0  0  0
 16 17  1  6  0  0  0
 34  9  1  0  0  0  0
 21 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 11  1  0  0  0  0
  9  7  1  0  0  0  0
 13 29  1  0  0  0  0
  7  5  1  0  0  0  0
 11 12  1  0  0  0  0
 29 28  1  0  0  0  0
 30 31  1  6  0  0  0
 12 13  1  0  0  0  0
 23 24  1  1  0  0  0
 13 15  1  0  0  0  0
 29 70  1  1  0  0  0
 30 10  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 28 27  1  0  0  0  0
 26 65  1  6  0  0  0
 15 16  1  0  0  0  0
 23 25  1  0  0  0  0
 13 14  1  6  0  0  0
  5  4  1  0  0  0  0
  2  3  2  0  0  0  0
 27 26  1  0  0  0  0
 26 16  1  0  0  0  0
 35 36  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  2  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
  4 35  1  0  0  0  0
  4 42  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 32 74  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
  7 45  1  1  0  0  0
  5 43  1  6  0  0  0
  6 44  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
  3 41  1  0  0  0  0
 14 53  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
 33 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@@]([H])(C1=C2C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]45OC(=O)C([H])([H])[C@@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O8/c1-14-10-18(35-25(14)33)24(32)15(2)16-11-21(30)27(5)17(16)8-9-28(34)13-29-19(6-7-20(27)28)26(3,4)36-22(29)12-23(31)37-29/h10,15,18-22,24,30,32,34H,6-9,11-13H2,1-5H3/t15-,18-,19+,20+,21+,22-,24-,27+,28+,29-/m1/s1

> <INCHI_KEY>
DYZBRJBCXFYKTL-JLDSFRANSA-N

> <FORMULA>
C29H40O8

> <MOLECULAR_WEIGHT>
516.631

> <EXACT_MASS>
516.272318248

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.518036017758234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-17-en-5-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.6312083376666657

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.429097050422108

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.247747963974419

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9901918035573374

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
133.92310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-17-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    1.7947    7.9871   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    6.8903   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    6.1966   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    5.2036   -2.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867    3.7464   -1.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4070    3.7309   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1174   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    3.1841   -2.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6724   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    1.1825    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.9025    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.7469    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    0.5434    1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1807    1.0035    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.2671    3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.6829    3.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1778   -0.2684    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    0.2211    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560    0.6261    1.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.2713    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.5863    4.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001   -1.9160    4.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -2.8098    4.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5103   -2.8991    5.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -4.1874    4.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.1853    2.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6365   -2.6025    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.9905    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.6591    1.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -0.3087    0.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7379   -1.0667    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.5327   -1.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7056   -0.3938   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.5711   -2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    5.3268   -3.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    6.3567   -3.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    6.7490   -4.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    8.8911   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    7.7045   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    8.2325   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3417   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    5.5321   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548    3.1263   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    2.7987   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.6725   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    2.8642   -3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    2.5463   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    4.1962   -3.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    1.4868    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    2.9667    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    2.6771    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    1.6693    3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.4769    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.0594    3.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.2415    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.3113    4.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985   -0.1176    4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.1961    5.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -3.6506    5.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.9397    5.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -3.1660    6.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -4.1343    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -4.5674    4.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -4.9143    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.5446    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -2.3724    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -3.6946    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -2.7166    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.8874    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.8364    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8503    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.1497    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -0.7943   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.5249   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    0.4196   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.2477   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    0.8882   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 30 32  1  0
 21 58  1  1
 32 34  1  0
 16 17  1  6
 34  9  1  0
 21 20  1  0
  9 10  2  0
 20 18  1  0
 17 18  1  0
 18 19  2  0
 10 11  1  0
  9  7  1  0
 13 29  1  0
  7  5  1  0
 11 12  1  0
 29 28  1  0
 30 31  1  6
 12 13  1  0
 23 24  1  1
 13 15  1  0
 29 70  1  1
 30 10  1  0
  7  8  1  0
  5  6  1  0
 28 27  1  0
 26 65  1  6
 15 16  1  0
 23 25  1  0
 13 14  1  6
  5  4  1  0
  2  3  2  0
 27 26  1  0
 26 16  1  0
 35 36  1  0
 36  2  1  0
 36 37  2  0
  3  4  1  0
  2  1  1  0
 29 30  1  0
 32 33  1  0
  4 35  1  0
  4 42  1  6
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 11 50  1  0
 12 51  1  0
 12 52  1  0
 32 74  1  6
 34 76  1  0
 34 77  1  0
 28 68  1  0
 28 69  1  0
 15 54  1  0
 15 55  1  0
 27 66  1  0
 27 67  1  0
 20 56  1  0
 20 57  1  0
  7 45  1  1
  5 43  1  6
  6 44  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
  3 41  1  0
 14 53  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 33 75  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       1.795   7.987  -2.225  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.840   6.890  -2.486  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.068   6.197  -1.653  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.748   5.204  -2.393  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.687   3.746  -1.875  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.407   3.731  -0.623  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.725   3.117  -1.668  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.641   3.184  -2.893  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.594   1.672  -1.221  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.674   1.183   0.029  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.869   1.903   1.315  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.354   1.747   2.225  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.297   0.543   1.900  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.181   1.004   0.865  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.109   0.267   3.197  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.314  -0.683   3.128  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.178  -0.268   2.054  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.357   0.221   2.533  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.256   0.626   1.815  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.357   0.271   4.024  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.175  -0.586   4.385  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.600  -1.916   4.709  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.554  -2.810   4.285  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.510  -2.899   5.407  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.181  -4.187   4.066  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.047  -2.185   2.969  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.637  -2.603   2.562  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.205  -1.990   1.228  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.445  -0.659   1.386  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.389  -0.309   0.093  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.738  -1.067   0.122  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.286  -0.533  -1.296  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.706  -0.394  -1.272  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.279   0.571  -2.203  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.299   5.327  -3.744  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.590   6.357  -3.831  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.118   6.749  -4.855  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.500   8.891  -2.767  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.802   7.705  -2.547  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.838   8.232  -1.159  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.000   6.342  -0.585  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.796   5.532  -2.364  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.255   3.126  -2.580  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.516   2.799  -0.347  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.226   3.672  -0.867  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.123   2.864  -3.804  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.523   2.546  -2.765  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.019   4.196  -3.051  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.750   1.487   1.818  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.082   2.967   1.177  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.937   2.677   2.180  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.020   1.669   3.254  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.008   0.477   0.916  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.430  -0.059   3.994  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.509   1.242   3.516  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.200   1.311   4.325  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.298  -0.118   4.418  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.644  -0.196   5.259  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.744  -3.651   5.191  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.011  -1.940   5.577  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.990  -3.166   6.356  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.002  -4.134   3.342  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.620  -4.567   4.996  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.446  -4.914   3.707  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.713  -2.545   2.168  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.901  -2.372   3.340  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.628  -3.695   2.450  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.540  -2.717   0.746  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.074  -1.887   0.571  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.294  -0.836   2.184  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.301  -0.850   1.038  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.583  -2.150   0.076  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.382  -0.794  -0.722  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.074  -1.525  -1.707  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.893   0.420  -0.760  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.198   0.248  -2.704  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.454   0.888  -2.951  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3   36    1                                                  
CONECT    3    2    4   41                                                  
CONECT    4    5    3   35   42                                             
CONECT    5    7    6    4   43                                             
CONECT    6    5   44                                                       
CONECT    7    9    5    8   45                                             
CONECT    8    7   46   47   48                                             
CONECT    9   34   10    7                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   29   12   15   14                                             
CONECT   14   13   53                                                       
CONECT   15   13   16   54   55                                             
CONECT   16   21   17   15   26                                             
CONECT   17   16   18                                                       
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18   56   57                                             
CONECT   21   16   22   58   20                                             
CONECT   22   21   23                                                       
CONECT   23   22   26   24   25                                             
CONECT   24   23   59   60   61                                             
CONECT   25   23   62   63   64                                             
CONECT   26   23   65   27   16                                             
CONECT   27   28   26   66   67                                             
CONECT   28   29   27   68   69                                             
CONECT   29   13   28   70   30                                             
CONECT   30   32   31   10   29                                             
CONECT   31   30   71   72   73                                             
CONECT   32   30   34   33   74                                             
CONECT   33   32   75                                                       
CONECT   34   32    9   76   77                                             
CONECT   35   36    4                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
    1.7947    7.9871   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    6.8903   -2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    6.1966   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    5.2036   -2.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867    3.7464   -1.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4070    3.7309   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1174   -1.6684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6405    3.1841   -2.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.6724   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    1.1825    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.9025    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.7469    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    0.5434    1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1807    1.0035    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.2671    3.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.6829    3.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1778   -0.2684    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    0.2211    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560    0.6261    1.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    0.2713    4.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.5863    4.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6001   -1.9160    4.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -2.8098    4.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5103   -2.8991    5.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -4.1874    4.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.1853    2.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6365   -2.6025    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.9905    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.6591    1.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3893   -0.3087    0.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7379   -1.0667    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.5327   -1.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7056   -0.3938   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4536    0.8882   -2.9512 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

C₂₉H₄₀O₈

Average Mass

516.6310 Da

Monoisotopic Mass

516.27232 Da

IUPAC Name

(1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-17-en-5-one

Traditional Name

(1S,3R,7R,10S,13S,14R,15S)-1,15-dihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,14-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-17-en-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])([C@@]([H])(C1=C2C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]45OC(=O)C([H])([H])[C@@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O8/c1-14-10-18(35-25(14)33)24(32)15(2)16-11-21(30)27(5)17(16)8-9-28(34)13-29-19(6-7-20(27)28)26(3,4)36-22(29)12-23(31)37-29/h10,15,18-22,24,30,32,34H,6-9,11-13H2,1-5H3/t15-,18-,19+,20+,21+,22-,24-,27+,28+,29-/m1/s1

InChI Key

DYZBRJBCXFYKTL-JLDSFRANSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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 propinqua var. propinqua	JEOL database	Lei, C., et al, Tetrahedron 65, 164 (2009)

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	2.5	ALOGPS
logP	1.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.92 m³·mol⁻¹	ChemAxon
Polarizability	55.52 Å³	ChemAxon
Number of Rings	6	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

Lei, C., et al. (2009). Lei, C., et al, Tetrahedron 65, 164 (2009). Tetrahedron.

Showing NP-Card for propindilactone O (NP0037959)

MOL for NP0037959 (propindilactone O)

3D MOL for NP0037959 (propindilactone O)

3D SDF for NP0037959 (propindilactone O)

3D-SDF for NP0037959 (propindilactone O)

PDB for NP0037959 (propindilactone O)

3D PDB for NP0037959 (propindilactone O)

SMILES for NP0037959 (propindilactone O)

INCHI for NP0037959 (propindilactone O)

Structure for NP0037959 (propindilactone O)

3D Structure for NP0037959 (propindilactone O)