NP-MRD: Showing NP-Card for 3alpha-hydroxycycloparvifloralone (NP0025572)

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Record Information

Version

1.0

Created at

2021-06-19 17:39:34 UTC

Updated at

2021-06-29 23:50:36 UTC

NP-MRD ID

NP0025572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-hydroxycycloparvifloralone

Provided By

JEOL Database JEOL Logo

Description

3alpha-hydroxycycloparvifloralone is found in Illicium merrillianum. It was first documented in 2001 (Huang, J.-m, et al.). Based on a literature review very few articles have been published on (1S,2R,3R,5R,6S,8R,10S,13R,14R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]Tetradecane-2,3,8,13,14-pentol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119393D          

 46 49  0  0  0  0            999 V2000
    1.7025    2.4556   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.6397    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3383    3.3904    1.3781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6552    2.8357    2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0855    3.9095    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.9138    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5714    2.8199    1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.3515    0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0577    0.7816   -0.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6913   -0.3700    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7973   -0.8122   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -1.4377    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1111    1.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3702   -1.2358    2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1265    3.6342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1129    0.8262    3.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7635    1.5296    4.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.0548    2.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -1.1616    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.9214    1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.1958    0.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    0.5729    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.8836   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    3.4301   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9419   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.2652   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    4.4719    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    3.2119    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    2.3263    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    4.4846    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.5965    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.4082   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.5390   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5148    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.9224    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.5691    4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.4157    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.0498    4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.8089    4.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.2637    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.9410    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.6189    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -0.8644    3.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.8020    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.0365   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2388    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  6  0  0  0
 16 15  1  0  0  0  0
  6 16  1  0  0  0  0
 10 12  1  0  0  0  0
 16 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 10  1  0  0  0  0
  6  7  1  6  0  0  0
  8  2  1  0  0  0  0
 16 17  1  1  0  0  0
  2  3  1  0  0  0  0
 18 20  1  6  0  0  0
  3  4  1  0  0  0  0
 10 11  1  6  0  0  0
  4  6  1  0  0  0  0
 21 13  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 21  1  0  0  0  0
 18 19  1  0  0  0  0
  9 32  1  0  0  0  0
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  2 26  1  6  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  1  0  0  0
 21 45  1  6  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 22 46  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
  5 30  1  0  0  0  0
  7 31  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 44  1  0  0  0  0
 11 34  1  0  0  0  0
 13 35  1  6  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.7025    2.4556   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.6397    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3383    3.3904    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    2.8357    2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0855    3.9095    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.9138    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5714    2.8199    1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.3515    0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0577    0.7816   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.3700    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7973   -0.8122   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -1.4377    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1111    1.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3702   -1.2358    2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1265    3.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.8262    3.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7635    1.5296    4.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.0548    2.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -1.1616    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.9214    1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.1958    0.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    0.5729    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.8836   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    3.4301   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9419   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.2652   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    4.4719    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    3.2119    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    2.3263    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    4.4846    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.5965    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.4082   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.5390   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5148    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.9224    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.5691    4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.4157    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.0498    4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5243    2.2637    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.9410    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9974    1.8020    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.0365   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2388    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  2  1  1  0
 21 22  1  0
  8  9  1  6
 16 15  1  0
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  4  5  1  0
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  8 21  1  0
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 19 43  1  0
M  END


  Mrv1652306192119393D          

 46 49  0  0  0  0            999 V2000
    1.7025    2.4556   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.6397    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3383    3.3904    1.3781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6552    2.8357    2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0855    3.9095    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.9138    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5714    2.8199    1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.3515    0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0577    0.7816   -0.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6913   -0.3700    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7973   -0.8122   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4667   -1.1111    1.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3702   -1.2358    2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1242    0.1958    0.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    0.5729    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.8836   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    3.4301   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9419   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.2652   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4181    3.2119    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    2.3263    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7492   -0.2388    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 16 15  1  0  0  0  0
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 21 45  1  6  0  0  0
  1 23  1  0  0  0  0
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 22 46  1  0  0  0  0
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  5 30  1  0  0  0  0
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 17 38  1  0  0  0  0
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 11 34  1  0  0  0  0
 13 35  1  6  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]23C([H])([H])[C@@]4(O[H])O[C@]([H])(OC([H])([H])[C@@](C([H])([H])[H])([C@@]12O[H])[C@]4(O[H])C([H])([H])[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O7/c1-7-4-8(16)15(20)11(2)6-21-10-9(17)13(7,15)5-14(19,22-10)12(11,3)18/h7-10,16-20H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12-,13+,14-,15+/m1/s1

> <INCHI_KEY>
DKGBXLFQVHZUEF-KSKSHXNCSA-N

> <FORMULA>
C15H24O7

> <MOLECULAR_WEIGHT>
316.35

> <EXACT_MASS>
316.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.524689402833104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,6S,8R,10S,13R,14R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.1^{6,10}.0^{2,6}]tetradecane-2,3,8,13,14-pentol

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.3580880999999998

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.543199529906982

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.874712744673566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2601950439218275

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
72.8995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,6S,8R,10S,13R,14R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.1^{6,10}.0^{2,6}]tetradecane-2,3,8,13,14-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.7025    2.4556   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.6397    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3383    3.3904    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    2.8357    2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0855    3.9095    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.9138    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5714    2.8199    1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.3515    0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0577    0.7816   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.3700    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7973   -0.8122   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -1.4377    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1111    1.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3702   -1.2358    2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1265    3.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.8262    3.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7635    1.5296    4.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.0548    2.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -1.1616    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.9214    1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.1958    0.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    0.5729    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.8836   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    3.4301   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9419   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.2652   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    4.4719    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    3.2119    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    2.3263    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    4.4846    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.5965    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.4082   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.5390   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5148    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.9224    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.5691    4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.4157    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.0498    4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.8089    4.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.2637    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.9410    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.6189    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -0.8644    3.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.8020    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.0365   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2388    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  2  1  1  0
 21 22  1  0
  8  9  1  6
 16 15  1  0
  6 16  1  0
 10 12  1  0
 16 18  1  0
  4  5  1  0
 18 10  1  0
  6  7  1  6
  8  2  1  0
 16 17  1  1
  2  3  1  0
 18 20  1  6
  3  4  1  0
 10 11  1  6
  4  6  1  0
 21 13  1  0
 12 13  1  0
 10  9  1  0
 13 14  1  0
 14 15  1  0
  8 21  1  0
 18 19  1  0
  9 32  1  0
  9 33  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  4 29  1  1
 21 45  1  6
  1 23  1  0
  1 24  1  0
  1 25  1  0
 22 46  1  0
 15 36  1  0
 15 37  1  0
  5 30  1  0
  7 31  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 44  1  0
 11 34  1  0
 13 35  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.702   2.456  -0.968  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.719   2.640   0.180  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.338   3.390   1.378  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.655   2.836   2.643  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.086   3.910   3.397  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.475   1.914   2.119  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.571   2.820   1.768  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.101   1.351   0.793  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.058   0.782  -0.031  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691  -0.370   0.765  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.797  -0.812  -0.029  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.759  -1.438   0.836  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.467  -1.111   1.466  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.370  -1.236   2.870  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.047  -0.127   3.634  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.113   0.826   3.047  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.764   1.530   4.277  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.213   0.055   2.202  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.804  -1.162   2.945  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.358   0.921   1.981  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.124   0.196   0.958  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.248   0.573   1.752  0.00  0.00           O+0
HETATM   23  H   UNK     0       1.249   1.884  -1.783  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.001   3.430  -1.370  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.616   1.942  -0.653  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.096   3.265  -0.211  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.199   4.472   1.268  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.418   3.212   1.440  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.382   2.326   3.278  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.824   4.485   3.670  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.450   3.596   2.364  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.687   0.408  -0.996  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.808   1.539  -0.287  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.596  -0.515   0.448  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.149  -1.922   1.188  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.435  -0.569   4.561  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.845   0.416   3.961  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.009   2.050   4.877  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.248   0.809   4.944  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.524   2.264   3.995  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.065  -1.941   3.147  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.616  -1.619   2.368  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.259  -0.864   3.895  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.997   1.802   1.729  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.513  -0.037  -0.042  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.749  -0.239   1.957  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    8    3   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    5    3    6   29                                             
CONECT    5    4   30                                                       
CONECT    6    8   16    7    4                                             
CONECT    7    6   31                                                       
CONECT    8    6    9    2   21                                             
CONECT    9    8   10   32   33                                             
CONECT   10   12   18   11    9                                             
CONECT   11   10   34                                                       
CONECT   12   10   13                                                       
CONECT   13   21   12   14   35                                             
CONECT   14   13   15                                                       
CONECT   15   16   14   36   37                                             
CONECT   16   15    6   18   17                                             
CONECT   17   16   38   39   40                                             
CONECT   18   16   10   20   19                                             
CONECT   19   18   41   42   43                                             
CONECT   20   18   44                                                       
CONECT   21   22   13    8   45                                             
CONECT   22   21   46                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    1.7025    2.4556   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.6397    0.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3383    3.3904    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    2.8357    2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0855    3.9095    3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.9138    2.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5714    2.8199    1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    1.3515    0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0577    0.7816   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -0.3700    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7973   -0.8122   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -1.4377    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.1111    1.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3702   -1.2358    2.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.1265    3.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.8262    3.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7635    1.5296    4.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.0548    2.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -1.1616    2.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    0.9214    1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.1958    0.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    0.5729    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.8836   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    3.4301   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9419   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    3.2652   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    4.4719    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    3.2119    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    2.3263    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    4.4846    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.5965    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.4082   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    1.5390   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5148    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.9224    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.5691    4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.4157    3.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.0498    4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.8089    4.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.2637    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.9410    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.6189    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -0.8644    3.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.8020    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.0365   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -0.2388    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  2  1  1  0
 21 22  1  0
  8  9  1  6
 16 15  1  0
  6 16  1  0
 10 12  1  0
 16 18  1  0
  4  5  1  0
 18 10  1  0
  6  7  1  6
  8  2  1  0
 16 17  1  1
  2  3  1  0
 18 20  1  6
  3  4  1  0
 10 11  1  6
  4  6  1  0
 21 13  1  0
 12 13  1  0
 10  9  1  0
 13 14  1  0
 14 15  1  0
  8 21  1  0
 18 19  1  0
  9 32  1  0
  9 33  1  0
  2 26  1  6
  3 27  1  0
  3 28  1  0
  4 29  1  1
 21 45  1  6
  1 23  1  0
  1 24  1  0
  1 25  1  0
 22 46  1  0
 15 36  1  0
 15 37  1  0
  5 30  1  0
  7 31  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 44  1  0
 11 34  1  0
 13 35  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,9S,10R)-3b,6,7a-Trimethyl-9,7-(oxymethylene)-5b,3abeta-(epoxyethano)octahydro-1H-indene-1a,5,6a,7aalpha,10-pentol	Generator
(1R,9S,10R)-3Β,6,7α-trimethyl-9,7-(oxymethylene)-5β,3abeta-(epoxyethano)octahydro-1H-indene-1α,5,6α,7aalpha,10-pentol	Generator

Chemical Formula

C₁₅H₂₄O₇

Average Mass

316.3500 Da

Monoisotopic Mass

316.15220 Da

IUPAC Name

(1S,2R,3R,5R,6S,8R,10S,13R,14R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.1^{6,10}.0^{2,6}]tetradecane-2,3,8,13,14-pentol

Traditional Name

(1S,2R,3R,5R,6S,8R,10S,13R,14R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.1^{6,10}.0^{2,6}]tetradecane-2,3,8,13,14-pentol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]23C([H])([H])[C@@]4(O[H])O[C@]([H])(OC([H])([H])[C@@](C([H])([H])[H])([C@@]12O[H])[C@]4(O[H])C([H])([H])[H])[C@]3([H])O[H]

InChI Identifier

InChI=1S/C15H24O7/c1-7-4-8(16)15(20)11(2)6-21-10-9(17)13(7,15)5-14(19,22-10)12(11,3)18/h7-10,16-20H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12-,13+,14-,15+/m1/s1

InChI Key

DKGBXLFQVHZUEF-KSKSHXNCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Illicium merrillianum	JEOL database	Huang, J.-m, et al, J. Nat. Prod. 64, 428 (2001)

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	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.9 m³·mol⁻¹	ChemAxon
Polarizability	30.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101111334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, J.-m, et al. (2001). Huang, J.-m, et al, J. Nat. Prod. 64, 428 (2001). J. Nat. Prod..

Showing NP-Card for 3alpha-hydroxycycloparvifloralone (NP0025572)

MOL for NP0025572 (3alpha-hydroxycycloparvifloralone)

3D MOL for NP0025572 (3alpha-hydroxycycloparvifloralone)

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Structure for NP0025572 (3alpha-hydroxycycloparvifloralone)

3D Structure for NP0025572 (3alpha-hydroxycycloparvifloralone)