NP-MRD: Showing NP-Card for physanolide A (NP0034959)

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Record Information

Version

2.0

Created at

2021-06-20 18:32:23 UTC

Updated at

2021-06-30 00:05:40 UTC

NP-MRD ID

NP0034959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

physanolide A

Provided By

JEOL Database JEOL Logo

Description

physanolide A is found in Datura metel and Physalis angulata. physanolide A was first documented in 2006 (Kuo, P. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120323D          

 80 85  0  0  0  0            999 V2000
    4.2289    0.6443   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.7944   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -2.0492   -4.6266   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -4.3870    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.4989   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -3.1772   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.8006   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.9828   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -1.0731    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3422    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -4.7200    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -4.4437    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  6  7  1  0
 20 22  1  0
 23 22  1  0
 23 28  1  0
 30 14  1  0
 35 34  1  0
 10 11  2  0
 11 12  1  0
 28 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 12 13  1  0
  5  4  1  0
 34 13  1  0
 34 77  1  6
 15 16  1  0
 14 51  1  6
 17 30  1  0
 18 19  1  0
  6  5  1  0
 20 21  1  0
  7  9  1  0
 23 64  1  6
 34 33  1  0
 16 54  1  6
 13 14  1  0
 17 55  1  6
 30 32  1  0
  7  8  1  0
 32 33  1  0
 35 36  1  1
  9 10  1  0
 13 50  1  1
 35  5  1  0
 30 31  1  1
 16 17  1  0
 28 29  1  1
 35 10  1  0
 26 27  2  0
 17 18  1  0
  4  2  1  0
 16 28  1  0
  2  3  2  0
 14 15  1  0
  2  1  1  0
 15 52  1  0
 15 53  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  9 45  1  0
  9 46  1  0
  5 40  1  6
 11 47  1  0
 12 48  1  0
 12 49  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 18 56  1  1
 20 60  1  6
 22 62  1  0
 22 63  1  0
 24 65  1  0
 24 66  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 61  1  0
  8 44  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202120323D          

 80 85  0  0  0  0            999 V2000
    4.2289    0.6443   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.7944   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -1.6467   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.9987   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -2.3541    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1811   -2.5562    1.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2756   -1.6787    2.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4990   -1.9616    3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.9433    3.3468 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7621   -1.8357    2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -1.1114    3.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.9693    2.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0735   -1.9785    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700   -1.5451    0.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4608   -1.3555    1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5167   -1.1529    0.4204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9006   -1.8258   -0.8830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8307   -2.6536   -1.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0639   -3.1601   -3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -1.8922   -2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7260   -0.5814   -2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -1.7947   -1.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9587   -0.9071   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1965   -0.6067    0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6892   -0.1201    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -0.5622    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.3199    3.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -1.4410    0.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2368   -2.8858    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -2.5118   -0.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8431   -3.9544    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -2.5015   -1.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9407   -2.9147   -0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2818   -2.0985    0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -2.5910    1.3338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4992   -4.1020    1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    1.2774   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.9116   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7972   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -3.0597   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -3.6098    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -2.3106    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.6182    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272   -1.7484    2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -2.9417    3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -1.2502    4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -0.5851    4.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.0592    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -1.0963    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -2.9462    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.5665    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -2.2200    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -0.4751    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.0706    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.9737   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -3.5532   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -2.3561   -3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -3.9696   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -3.5852   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -2.4171   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.6682   -3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0907   -1.3563   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5619   -2.7962   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    0.0675   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8112    0.1690    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8261   -1.4825    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -3.1425    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -3.0349    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -3.6254    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.0106    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -4.6266   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -4.3870    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.4989   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -3.1772   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.8006   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.9828   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -1.0731    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3422    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -4.7200    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -4.4437    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
  6  7  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 28  1  0  0  0  0
 30 14  1  0  0  0  0
 35 34  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
 34 13  1  0  0  0  0
 34 77  1  6  0  0  0
 15 16  1  0  0  0  0
 14 51  1  6  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  7  9  1  0  0  0  0
 23 64  1  6  0  0  0
 34 33  1  0  0  0  0
 16 54  1  6  0  0  0
 13 14  1  0  0  0  0
 17 55  1  6  0  0  0
 30 32  1  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  1  0  0  0
  9 10  1  0  0  0  0
 13 50  1  1  0  0  0
 35  5  1  0  0  0  0
 30 31  1  1  0  0  0
 16 17  1  0  0  0  0
 28 29  1  1  0  0  0
 35 10  1  0  0  0  0
 26 27  2  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 16 28  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  5 40  1  6  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 18 56  1  1  0  0  0
 20 60  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 61  1  0  0  0  0
  8 44  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])C([H])([H])OC(=O)[C@]56C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-15-24(33)11-18-14-35-27(34)30(18,5)23-13-22-20-7-6-17-10-19(32)12-25(36-16(2)31)29(17,4)21(20)8-9-28(22,3)26(15)23/h6,15,18-26,32-33H,7-14H2,1-5H3/t15-,18+,19-,20-,21+,22+,23+,24-,25+,26+,28+,29+,30+/m1/s1

> <INCHI_KEY>
LJBZPBXYAKDOPD-RHQLSYLGSA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.676

> <EXACT_MASS>
500.313789137

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.4381618629904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,9S,10R,11S,14S,15R,16S,17R,19R,23R,24S)-7,17-dihydroxy-10,14,16,23-tetramethyl-22-oxo-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacos-4-en-9-yl acetate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9603054880000004

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.331852707577472

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.712302737849079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7508940283269334

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
135.4772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,9S,10R,11S,14S,15R,16S,17R,19R,23R,24S)-7,17-dihydroxy-10,14,16,23-tetramethyl-22-oxo-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacos-4-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    4.2289    0.6443   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.7944   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -1.6467   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.9987   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -2.3541    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1811   -2.5562    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -1.6787    2.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4990   -1.9616    3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.9433    3.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.8357    2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -1.1114    3.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -0.9693    2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -1.9785    1.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700   -1.5451    0.7659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4608   -1.3555    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -1.1529    0.4204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9006   -1.8258   -0.8830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8307   -2.6536   -1.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0639   -3.1601   -3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -1.8922   -2.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7260   -0.5814   -2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413   -1.7947   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -0.9071   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6696   -2.2200    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -0.4751    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.0706    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -0.9737   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3785   -3.9696   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5619   -2.7962   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8261   -1.4825    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -3.1425    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -3.0349    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -3.6254    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -4.0106    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -4.6266   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -4.3870    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.4989   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -3.1772   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.8006   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.9828   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -1.0731    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -4.3422    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -4.7200    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -4.4437    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  6  7  1  0
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 23 22  1  0
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 31 71  1  0
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 29 67  1  0
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 29 69  1  0
  1 37  1  0
  1 38  1  0
  1 39  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       4.229   0.644  -1.710  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.374  -0.794  -1.320  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.915  -1.647  -2.008  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.820  -0.999  -0.095  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.848  -2.354   0.417  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.181  -2.556   1.148  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.276  -1.679   2.394  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.499  -1.962   3.074  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.110  -1.943   3.347  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.762  -1.836   2.664  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.777  -1.111   3.226  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.396  -0.969   2.669  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.074  -1.978   1.554  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.170  -1.545   0.766  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.461  -1.355   1.537  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.517  -1.153   0.420  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.901  -1.826  -0.883  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.831  -2.654  -1.828  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.064  -3.160  -3.069  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.073  -1.892  -2.358  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.726  -0.581  -2.795  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.241  -1.795  -1.379  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.959  -0.907  -0.182  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.197  -0.607   0.634  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.689  -0.120   1.873  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.405  -0.562   2.045  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.752  -0.320   3.047  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.974  -1.441   0.865  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.237  -2.886   1.322  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.571  -2.512  -0.371  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.843  -3.954   0.118  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.381  -2.502  -1.356  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.941  -2.915  -0.684  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.282  -2.099   0.586  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.590  -2.591   1.334  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.499  -4.102   1.673  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.758   1.277  -0.993  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.170   0.912  -1.752  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.666   0.797  -2.701  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.802  -3.060  -0.422  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.319  -3.610   1.419  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.020  -2.311   0.486  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.291  -0.618   2.116  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.227  -1.748   2.465  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.214  -2.942   3.791  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.186  -1.250   4.195  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.959  -0.585   4.162  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.284   0.059   2.304  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.325  -1.096   3.486  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.119  -2.946   2.030  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.930  -0.567   0.316  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.670  -2.220   2.172  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.400  -0.475   2.185  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.482  -0.071   0.210  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.563  -0.974  -1.495  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.181  -3.553  -1.316  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.500  -2.356  -3.552  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.378  -3.970  -2.812  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.745  -3.585  -3.815  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.473  -2.417  -3.235  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.088  -0.668  -3.524  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.091  -1.356  -1.921  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.562  -2.796  -1.071  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.596   0.068  -0.542  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.811   0.169   0.166  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.826  -1.482   0.822  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.642  -3.143   2.205  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.282  -3.035   1.618  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.020  -3.625   0.553  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.700  -4.011   0.792  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.049  -4.627  -0.720  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.996  -4.387   0.656  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.258  -1.499  -1.786  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.546  -3.177  -2.197  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.743  -2.801  -1.421  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.888  -3.983  -0.455  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.468  -1.073   0.232  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.588  -4.342   2.229  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.513  -4.720   0.769  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.339  -4.444   2.286  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   35   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    6    9    8   43                                             
CONECT    8    7   44                                                       
CONECT    9    7   10   45   46                                             
CONECT   10   11    9   35                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   48   49                                             
CONECT   13   12   34   14   50                                             
CONECT   14   30   51   13   15                                             
CONECT   15   16   14   52   53                                             
CONECT   16   15   54   17   28                                             
CONECT   17   30   55   16   18                                             
CONECT   18   20   19   17   56                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   22   21   60                                             
CONECT   21   20   61                                                       
CONECT   22   20   23   62   63                                             
CONECT   23   22   28   24   64                                             
CONECT   24   25   23   65   66                                             
CONECT   25   26   24                                                       
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   23   26   29   16                                             
CONECT   29   28   67   68   69                                             
CONECT   30   14   17   32   31                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   33   73   74                                             
CONECT   33   34   32   75   76                                             
CONECT   34   35   13   77   33                                             
CONECT   35   34   36    5   10                                             
CONECT   36   35   78   79   80                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    4.2289    0.6443   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -0.7944   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -1.6467   -2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.9987   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -2.3541    0.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1811   -2.5562    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -1.6787    2.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4990   -1.9616    3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.9433    3.3468 C   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

C₃₀H₄₄O₆

Average Mass

500.6760 Da

Monoisotopic Mass

500.31379 Da

IUPAC Name

(1S,2S,7R,9S,10R,11S,14S,15R,16S,17R,19R,23R,24S)-7,17-dihydroxy-10,14,16,23-tetramethyl-22-oxo-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacos-4-en-9-yl acetate

Traditional Name

(1S,2S,7R,9S,10R,11S,14S,15R,16S,17R,19R,23R,24S)-7,17-dihydroxy-10,14,16,23-tetramethyl-22-oxo-21-oxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{19,23}]pentacos-4-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])C([H])([H])OC(=O)[C@]56C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C30H44O6/c1-15-24(33)11-18-14-35-27(34)30(18,5)23-13-22-20-7-6-17-10-19(32)12-25(36-16(2)31)29(17,4)21(20)8-9-28(22,3)26(15)23/h6,15,18-26,32-33H,7-14H2,1-5H3/t15-,18+,19-,20-,21+,22+,23+,24-,25+,26+,28+,29+,30+/m1/s1

InChI Key

LJBZPBXYAKDOPD-RHQLSYLGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Datura metel	Plant	KNApSAcK
Physalis angulata	JEOL database	Kuo, P. -C., et al, Org. Lett., 8, 2953 (2006)

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	3.12	ALOGPS
logP	2.96	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.71	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.48 m³·mol⁻¹	ChemAxon
Polarizability	56.44 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

Kuo, P. -C., et al. (2006). Kuo, P. -C., et al, Org. Lett., 8, 2953 (2006). Org. Lett..

Showing NP-Card for physanolide A (NP0034959)

MOL for NP0034959 (physanolide A)

3D MOL for NP0034959 (physanolide A)

3D SDF for NP0034959 (physanolide A)

3D-SDF for NP0034959 (physanolide A)

PDB for NP0034959 (physanolide A)

3D PDB for NP0034959 (physanolide A)

SMILES for NP0034959 (physanolide A)

INCHI for NP0034959 (physanolide A)

Structure for NP0034959 (physanolide A)

3D Structure for NP0034959 (physanolide A)