NP-MRD: Showing NP-Card for brialalepolide A (NP0040386)

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Record Information

Version

2.0

Created at

2021-06-20 22:33:55 UTC

Updated at

2021-06-30 00:14:15 UTC

NP-MRD ID

NP0040386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brialalepolide A

Provided By

JEOL Database JEOL Logo

Description

Brialalepolide A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. brialalepolide A is found in Briareum sp. brialalepolide A was first documented in 2011 (Joyner, P. M., et al.). Based on a literature review very few articles have been published on Brialalepolide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100333D          

 71 74  0  0  0  0            999 V2000
    2.6343   -1.5719    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.8056    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0614    1.0223    1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100333D          

 71 74  0  0  0  0            999 V2000
    2.6343   -1.5719    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.8056    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -2.7924    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.7543    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.8267    0.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    0.0707   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0614    1.0223    1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9029    0.3780    2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.4163    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.0556    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    0.1087   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7190    0.9326   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.3431   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    1.2810   -4.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.7968   -3.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.8103   -0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3575   -1.8567    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.5801   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.4145    1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694    3.3150    2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.3887    1.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0398    3.3642    0.6292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4291    3.2534    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    4.0116    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    3.8152    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    4.7428    2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    3.1235   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    4.3532   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.9607   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.6264   -0.9626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8001    0.2254   -1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.9615   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -1.5202   -3.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.4841   -2.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9146   -2.9369   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.6476   -2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.4763   -1.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2999   -2.3965    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.6424    3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -1.5313    3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.8691   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    0.7671   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.6730    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.4287    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    0.8887    3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    2.0961    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    1.4507    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.4989   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.5199   -4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.1899   -4.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.8019   -5.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.4917    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -2.5355   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.4166    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.7971   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.8662    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    4.1909    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.6371    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.4026    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    4.3844    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    4.4415    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    2.7698    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    4.1117    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    4.7229   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    4.1590   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    5.1446   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.9561   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.7056    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -3.1619   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -3.5092   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -3.3018   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 16 11  1  0  0  0  0
 21 22  1  0  0  0  0
 32 33  2  0  0  0  0
  6  7  1  0  0  0  0
 34 35  1  1  0  0  0
 22 27  1  0  0  0  0
  6 42  1  6  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
 37  5  1  0  0  0  0
  5  4  1  0  0  0  0
 30 37  1  0  0  0  0
 16 18  1  6  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 19  1  0  0  0  0
 24 26  2  0  0  0  0
 34 32  1  0  0  0  0
 12 13  1  0  0  0  0
 32 31  1  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 13 15  2  0  0  0  0
 37 34  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 34 36  1  0  0  0  0
  2  3  2  0  0  0  0
 16  6  1  0  0  0  0
  7  8  1  1  0  0  0
 37 36  1  6  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  6  0  0  0
 19 56  1  6  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 29 67  1  0  0  0  0
  5 41  1  6  0  0  0
 30 68  1  1  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 20 57  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  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
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])\C(=C([H])/[C@]2([H])OC(=O)[C@@]3(O[C@]23[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])=C([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-12-10-19-26(25(7,37-26)22(31)36-19)21(35-15(4)29)20-23(5,17(30)11-16(12)33-13(2)27)9-8-18(24(20,6)32)34-14(3)28/h8-10,16-21,30,32H,11H2,1-7H3/b12-10-/t16-,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
BWZBXZLDFBCKQZ-DJKOGTSVSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.547

> <EXACT_MASS>
522.210111915

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.71819309112596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-6,12-dien-11-yl acetate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.050037509666665064

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.598218109422664

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.573269687524043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.998730812753859

> <JCHEM_POLAR_SURFACE_AREA>
158.19

> <JCHEM_REFRACTIVITY>
125.23989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-6,12-dien-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    2.6343   -1.5719    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.8056    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -2.7924    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.7543    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.8267    0.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    0.0707   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0614    1.0223    1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9029    0.3780    2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.4163    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.0556    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    0.1087   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7190    0.9326   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.3431   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    1.2810   -4.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.7968   -3.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.8103   -0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3575   -1.8567    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.5801   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.4145    1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694    3.3150    2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.3887    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    3.3642    0.6292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4291    3.2534    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    4.0116    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    3.8152    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    4.7428    2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    3.1235   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    4.3532   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.9607   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.6264   -0.9626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8001    0.2254   -1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.9615   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -1.5202   -3.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.4841   -2.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9146   -2.9369   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.6476   -2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.4763   -1.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2999   -2.3965    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.6424    3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -1.5313    3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.8691   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    0.7671   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.6730    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.4287    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    0.8887    3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    2.0961    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    1.4507    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.4989   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.5199   -4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.1899   -4.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.8019   -5.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.4917    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -2.5355   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.4166    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.7971   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.8662    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    4.1909    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.6371    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.4026    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    4.3844    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    4.4415    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    2.7698    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    4.1117    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    4.7229   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    4.1590   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    5.1446   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.9561   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.7056    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -3.1619   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -3.5092   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -3.3018   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 16 11  1  0
 21 22  1  0
 32 33  2  0
  6  7  1  0
 34 35  1  1
 22 27  1  0
  6 42  1  6
  7  9  1  0
 11 12  1  0
 27 29  2  0
 27 28  1  0
 29 30  1  0
 22 23  1  0
  9 10  2  0
 19 20  1  0
  6  5  1  0
 16 17  1  0
 37  5  1  0
  5  4  1  0
 30 37  1  0
 16 18  1  6
 10 11  1  0
 23 24  1  0
 24 25  1  0
  7 19  1  0
 24 26  2  0
 34 32  1  0
 12 13  1  0
 32 31  1  0
 13 14  1  0
 30 31  1  0
 13 15  2  0
 37 34  1  0
  4  2  1  0
  2  1  1  0
 34 36  1  0
  2  3  2  0
 16  6  1  0
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 19 56  1  6
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 28 64  1  0
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 14 50  1  0
 14 51  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.634  -1.572   3.044  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.087  -1.806   1.670  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.321  -2.792   0.991  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.311  -0.754   1.294  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.654  -0.827   0.016  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.651   0.071  -0.029  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.061   1.022   1.202  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.903   0.378   2.597  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.553   1.416   1.091  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.408   1.056   0.125  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.054   0.109  -0.972  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.719   0.933  -2.105  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.870   0.343  -3.320  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.449   1.281  -4.408  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.279  -0.797  -3.501  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.867  -0.810  -0.548  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.357  -1.857   0.470  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.417  -1.580  -1.678  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.290   2.414   1.156  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.869   3.315   2.125  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.209   2.389   1.480  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.040   3.364   0.629  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.429   3.253   0.993  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.828   4.012   2.049  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.292   3.815   2.296  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.105   4.743   2.710  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.969   3.123  -0.870  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.611   4.353  -1.671  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.207   1.961  -1.513  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.644   0.626  -0.963  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.800   0.225  -1.746  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.574  -0.962  -2.385  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.367  -1.520  -3.126  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.235  -1.484  -2.044  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.915  -2.937  -2.101  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.135  -0.648  -2.440  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.632  -0.476  -1.096  0.00  0.00           C+0
HETATM   38  H   UNK     0       3.300  -2.397   3.314  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.209  -0.642   3.061  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.815  -1.531   3.766  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.353  -1.869  -0.107  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.472   0.767  -0.862  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.200  -0.673   2.606  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.123   0.429   2.969  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.512   0.889   3.354  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.930   2.096   1.858  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.420   1.451   0.131  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.939  -0.499  -1.203  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.388   1.520  -4.299  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.054   2.190  -4.370  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.602   0.802  -5.379  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.540  -2.492   0.825  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.077  -2.535  -0.004  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.852  -1.417   1.339  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.188  -1.797  -2.244  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.478   2.866   0.175  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.459   4.191   2.017  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.365   2.637   2.538  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.633   1.403   1.383  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.685   4.384   0.829  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.604   4.441   3.136  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.488   2.770   2.548  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.861   4.112   1.411  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.623   4.723  -1.377  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.584   4.159  -2.748  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.348   5.145  -1.496  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.111   1.956  -2.601  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.023   0.706   0.057  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.891  -3.162  -1.792  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.600  -3.509  -1.470  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.030  -3.302  -3.127  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   37    4   41                                             
CONECT    6    7   42    5   16                                             
CONECT    7    6    9   19    8                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   10   46                                                  
CONECT   10    9   11   47                                                  
CONECT   11   16   12   10   48                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   49   50   51                                             
CONECT   15   13                                                            
CONECT   16   11   17   18    6                                             
CONECT   17   16   52   53   54                                             
CONECT   18   16   55                                                       
CONECT   19   21   20    7   56                                             
CONECT   20   19   57                                                       
CONECT   21   19   22   58   59                                             
CONECT   22   21   27   23   60                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   61   62   63                                             
CONECT   26   24                                                            
CONECT   27   22   29   28                                                  
CONECT   28   27   64   65   66                                             
CONECT   29   27   30   67                                                  
CONECT   30   29   37   31   68                                             
CONECT   31   32   30                                                       
CONECT   32   33   34   31                                                  
CONECT   33   32                                                            
CONECT   34   35   32   37   36                                             
CONECT   35   34   69   70   71                                             
CONECT   36   34   37                                                       
CONECT   37    5   30   34   36                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
    2.6343   -1.5719    3.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.8056    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -2.7924    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.7543    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -0.8267    0.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6511    0.0707   -0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0614    1.0223    1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9029    0.3780    2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.4163    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    1.0556    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    0.1087   -0.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7190    0.9326   -2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.3431   -3.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    1.2810   -4.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.7968   -3.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -0.8103   -0.5483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3575   -1.8567    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.5801   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.4145    1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8694    3.3150    2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.3887    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    3.3642    0.6292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4291    3.2534    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    4.0116    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    3.8152    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    4.7428    2.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    3.1235   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    4.3532   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.9607   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    0.6264   -0.9626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8001    0.2254   -1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.9615   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -1.5202   -3.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.4841   -2.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9146   -2.9369   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.6476   -2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.4763   -1.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2999   -2.3965    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -0.6424    3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -1.5313    3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.8691   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    0.7671   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.6730    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.4287    2.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    0.8887    3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    2.0961    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    1.4507    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.4989   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.5199   -4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.1899   -4.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.8019   -5.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -2.4917    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -2.5355   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.4166    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.7971   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.8662    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    4.1909    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.6371    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.4026    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    4.3844    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    4.4415    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    2.7698    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    4.1117    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    4.7229   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    4.1590   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    5.1446   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.9561   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.7056    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -3.1619   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -3.5092   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -3.3018   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 16 11  1  0
 21 22  1  0
 32 33  2  0
  6  7  1  0
 34 35  1  1
 22 27  1  0
  6 42  1  6
  7  9  1  0
 11 12  1  0
 27 29  2  0
 27 28  1  0
 29 30  1  0
 22 23  1  0
  9 10  2  0
 19 20  1  0
  6  5  1  0
 16 17  1  0
 37  5  1  0
  5  4  1  0
 30 37  1  0
 16 18  1  6
 10 11  1  0
 23 24  1  0
 24 25  1  0
  7 19  1  0
 24 26  2  0
 34 32  1  0
 12 13  1  0
 32 31  1  0
 13 14  1  0
 30 31  1  0
 13 15  2  0
 37 34  1  0
  4  2  1  0
  2  1  1  0
 34 36  1  0
  2  3  2  0
 16  6  1  0
  7  8  1  1
 37 36  1  6
  9 46  1  0
 10 47  1  0
 11 48  1  6
 19 56  1  6
 21 58  1  0
 21 59  1  0
 22 60  1  6
 29 67  1  0
  5 41  1  6
 30 68  1  1
 35 69  1  0
 35 70  1  0
 35 71  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 20 57  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₁

Average Mass

522.5470 Da

Monoisotopic Mass

522.21011 Da

IUPAC Name

(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-6,12-dien-11-yl acetate

Traditional Name

(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-bis(acetyloxy)-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-6,12-dien-11-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])\C(=C([H])/[C@]2([H])OC(=O)[C@@]3(O[C@]23[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])=C([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H34O11/c1-12-10-19-26(25(7,37-26)22(31)36-19)21(35-15(4)29)20-23(5,17(30)11-16(12)33-13(2)27)9-8-18(24(20,6)32)34-14(3)28/h8-10,16-21,30,32H,11H2,1-7H3/b12-10-/t16-,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1

InChI Key

BWZBXZLDFBCKQZ-DJKOGTSVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Briareum sp.	JEOL database	Joyner, P. M., et al, J. Nat. Prod. 74, 857 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Tetracarboxylic acid or derivatives
Para-dioxane
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

dioxanes (CHEBI:67276 )

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	1.23	ALOGPS
logP	-0.05	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.24 m³·mol⁻¹	ChemAxon
Polarizability	51.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26335497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951637

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Joyner, P. M., et al. (2011). Joyner, P. M., et al, J. Nat. Prod. 74, 857 (2011). J. Nat. Prod..

Showing NP-Card for brialalepolide A (NP0040386)

MOL for NP0040386 (brialalepolide A)

3D MOL for NP0040386 (brialalepolide A)

3D SDF for NP0040386 (brialalepolide A)

3D-SDF for NP0040386 (brialalepolide A)

PDB for NP0040386 (brialalepolide A)

3D PDB for NP0040386 (brialalepolide A)

SMILES for NP0040386 (brialalepolide A)

INCHI for NP0040386 (brialalepolide A)

Structure for NP0040386 (brialalepolide A)

3D Structure for NP0040386 (brialalepolide A)