NP-MRD: Showing NP-Card for Neurolobatin B (NP0043931)

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Record Information

Version

1.0

Created at

2021-06-22 17:41:28 UTC

Updated at

2021-06-22 17:41:28 UTC

NP-MRD ID

NP0043931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neurolobatin B

Description

Neurolobatin B belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Neurolobatin B is found in Neurolaena lobata. It was first documented in 2014 (PMID: 24476550). Based on a literature review very few articles have been published on Neurolobatin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119412D          

 28 30  0  0  1  0            999 V2000
   -2.7380    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8821    2.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1978    2.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8821    3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    3.9853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423    3.6696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9580    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    2.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0312    2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    4.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    2.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  6  0  0  0
 10 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  9 27  1  6  0  0  0
 27 28  2  0  0  0  0
M  END

NP0043931
     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.9439   -3.0823   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.7481   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -3.4433    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -4.2701    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.9940    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.6799    1.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2412   -1.2140    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.2931    2.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2402    0.7856    3.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.7995    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.8249    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7558    0.5988   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.9659    1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6442    0.4686    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    1.2429    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    2.5207    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.5949   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    1.3140   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.6664   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.2734   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6721   -0.3138   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.2482   -1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.1481   -2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -0.2898   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.1580   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1895   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.9494   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -1.6359   -0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5353   -2.5184   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.9156   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.0044    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -1.6909    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.5919    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.0132    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.8285    3.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.7796    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.7994   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    2.0467    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -0.5950    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    0.6692    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211    2.3880   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    0.8841   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    1.1226   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.1819   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.7685   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -0.8032   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.5970   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.3227   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.2535   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    2.0417   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.7304   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.2339    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.4532   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.7925   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28  2  1  0
 28  6  1  0
 13  8  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  6
 13 38  1  6
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  6
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  1
M  END


  Mrv1652306222119412D          

 28 30  0  0  1  0            999 V2000
   -2.7380    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8821    2.1452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1978    2.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8821    3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    3.9853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6423    3.6696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9580    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    2.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0312    2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    4.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    2.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  6  0  0  0
 10 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  9 27  1  6  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0043931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1[C@H]2O[C@@H](CC(=O)C(C)=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@H]13)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O8/c1-9(2)6-15(23)27-17-16-10(3)18(24)25-13(16)8-20(5)14(26-19(17)28-20)7-12(22)11(4)21/h9,13-14,16-17,19H,3,6-8H2,1-2,4-5H3/t13-,14+,16+,17+,19+,20-/m1/s1

> <INCHI_KEY>
ICLCTPDGJKBXTD-XQLQTXKUSA-N

> <FORMULA>
C20H26O8

> <MOLECULAR_WEIGHT>
394.42

> <EXACT_MASS>
394.162767797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84230911230155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.0^{3,7}]dodecan-8-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.4796153329999995

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.712895432654076

> <JCHEM_PKA_STRONGEST_BASIC>
-4.086546766255319

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
94.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.0^{3,7}]dodecan-8-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043931
     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.9439   -3.0823   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.7481   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -3.4433    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -4.2701    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.9940    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.6799    1.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2412   -1.2140    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.2931    2.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2402    0.7856    3.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.7995    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.8249    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7558    0.5988   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.9659    1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6442    0.4686    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    1.2429    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    2.5207    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.5949   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    1.3140   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.6664   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.2734   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6721   -0.3138   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.2482   -1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.1481   -2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -0.2898   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.1580   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1895   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.9494   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -1.6359   -0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5353   -2.5184   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.9156   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.0044    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -1.6909    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.5919    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.0132    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.8285    3.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.7796    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.7994   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    2.0467    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -0.5950    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    0.6692    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211    2.3880   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    0.8841   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    1.1226   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.1819   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.7685   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -0.8032   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.5970   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.3227   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.2535   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    2.0417   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.7304   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.2339    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.4532   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.7925   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28  2  1  0
 28  6  1  0
 13  8  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  6
 13 38  1  6
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  6
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  1
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.111   1.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.777   1.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.777  -0.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.444   1.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.110   1.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.110  -0.435   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.224   1.875   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.224   3.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.647   4.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.236   5.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.647   6.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.224   7.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.199   6.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.788   5.427   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.199   4.004   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.058   5.544   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.288   7.939   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.775   7.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.864   8.629   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.174   6.053   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.085   4.964   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.662   5.654   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.224   8.979   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.771   5.306   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.131   3.809   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.553   3.219   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.818   3.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.697   1.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16   23                                             
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   12                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   12                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    9   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    NP0043931
HETATM    1  C1  UNL     1       0.944  -3.082  -1.880  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.649  -2.748  -0.638  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.146  -3.443   0.563  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.093  -4.270   0.528  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.380  -2.994   1.636  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.008  -1.680   1.322  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.241  -1.214   2.031  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.194   0.293   2.108  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.240   0.786   3.534  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.049   0.800   1.438  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.375   0.825   0.101  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.756   0.599  -0.013  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.241   0.966   1.250  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.644   0.469   1.471  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.523   1.243   0.549  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.521   2.521   0.545  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.423   0.595  -0.395  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.317   1.314  -1.330  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.440  -0.666  -0.417  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.299  -0.273  -0.677  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.672  -0.314  -0.597  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.510  -0.248  -1.704  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.952  -0.148  -2.806  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.980  -0.290  -1.627  1.00  0.00           C  
HETATM   25  C17 UNL     1       4.475   1.158  -1.699  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.990   1.190  -1.621  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.928   1.949  -0.535  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.222  -1.636  -0.183  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.535  -2.518  -2.718  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.585  -3.916  -2.131  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.847  -1.004   1.558  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.351  -1.691   3.029  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.086  -1.592   1.415  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.767   0.013   4.130  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.195   0.829   3.905  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.739   1.780   3.579  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.196   1.799  -0.381  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.126   2.047   1.364  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.797  -0.595   1.228  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.004   0.669   2.494  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.121   2.388  -1.392  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.169   0.884  -2.362  1.00  0.00           H  
HETATM   43  H15 UNL     1      -7.400   1.123  -1.097  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.026  -0.182  -1.732  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.352  -0.769  -0.690  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.389  -0.803  -2.516  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.113   1.597  -2.642  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.348   1.323  -0.563  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.425   0.254  -2.017  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.387   2.042  -2.197  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.673   2.730  -0.278  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.784   1.234   0.305  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.957   2.453  -0.780  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.257  -1.793  -0.467  1.00  0.00           H  
CONECT    1    2    2   29   30
CONECT    2    3   28
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   28   31
CONECT    7    8   32   33
CONECT    8    9   10   13
CONECT    9   34   35   36
CONECT   10   11
CONECT   11   12   20   37
CONECT   12   13
CONECT   13   14   38
CONECT   14   15   39   40
CONECT   15   16   16   17
CONECT   17   18   19   19
CONECT   18   41   42   43
CONECT   20   21   28   44
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   45   46
CONECT   25   26   27   47
CONECT   26   48   49   50
CONECT   27   51   52   53
CONECT   28   54
END

NP0043931
     RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    0.9439   -3.0823   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -2.7481   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -3.4433    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -4.2701    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.9940    1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.6799    1.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2412   -1.2140    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.2931    2.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2402    0.7856    3.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.7995    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.8249    0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7558    0.5988   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    0.9659    1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6442    0.4686    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    1.2429    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    2.5207    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.5949   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174    1.3140   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.6664   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.2734   -0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6721   -0.3138   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.2482   -1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.1481   -2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -0.2898   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.1580   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1895   -1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.9494   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -1.6359   -0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5353   -2.5184   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.9156   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -1.0044    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -1.6909    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.5919    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.0132    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.8285    3.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.7796    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.7994   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    2.0467    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -0.5950    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    0.6692    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211    2.3880   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    0.8841   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    1.1226   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.1819   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.7685   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890   -0.8032   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.5970   -2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.3227   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.2535   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    2.0417   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.7304   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.2339    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.4532   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.7925   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28  2  1  0
 28  6  1  0
 13  8  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  6
 13 38  1  6
 14 39  1  0
 14 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  6
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₈

Average Mass

394.4200 Da

Monoisotopic Mass

394.16277 Da

IUPAC Name

(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.0^{3,7}]dodecan-8-yl 3-methylbutanoate

Traditional Name

(1R,3R,7S,8S,9S,11S)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.0^{3,7}]dodecan-8-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1[C@H]2O[C@@H](CC(=O)C(C)=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@H]13)O2

InChI Identifier

InChI=1S/C20H26O8/c1-9(2)6-15(23)27-17-16-10(3)18(24)25-13(16)8-20(5)14(26-19(17)28-20)7-12(22)11(4)21/h9,13-14,16-17,19H,3,6-8H2,1-2,4-5H3/t13-,14+,16+,17+,19+,20-/m1/s1

InChI Key

ICLCTPDGJKBXTD-XQLQTXKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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
Neurolaena lobata	Linigton's dataset	24476550

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Alpha-diketone
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Meta-dioxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.86	ALOGPS
logP	2.48	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.67 m³·mol⁻¹	ChemAxon
Polarizability	39.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

31140458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76332514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lajter I, Vasas A, Beni Z, Forgo P, Binder M, Bochkov V, Zupko I, Krupitza G, Frisch R, Kopp B, Hohmann J: Sesquiterpenes from Neurolaena lobata and their antiproliferative and anti-inflammatory activities. J Nat Prod. 2014 Mar 28;77(3):576-82. doi: 10.1021/np400834c. Epub 2014 Jan 29. [PubMed:24476550 ]

Showing NP-Card for Neurolobatin B (NP0043931)

MOL for NP0043931 (Neurolobatin B)

3D MOL for NP0043931 (Neurolobatin B)

3D SDF for NP0043931 (Neurolobatin B)

3D-SDF for NP0043931 (Neurolobatin B)

PDB for NP0043931 (Neurolobatin B)

3D PDB for NP0043931 (Neurolobatin B)

SMILES for NP0043931 (Neurolobatin B)

INCHI for NP0043931 (Neurolobatin B)

Structure for NP0043931 (Neurolobatin B)

3D Structure for NP0043931 (Neurolobatin B)