NP-MRD: Showing NP-Card for junceol G (NP0037549)

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Record Information

Version

2.0

Created at

2021-06-20 20:26:54 UTC

Updated at

2021-06-30 00:09:48 UTC

NP-MRD ID

NP0037549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

junceol G

Provided By

JEOL Database JEOL Logo

Description

junceol G is found in Junceella juncea and Junceella juncea (Ellisellidae). junceol G was first documented in 2008 (Sung, P.-J.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122263D          

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M  END

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   -2.0562    3.4821    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    4.9763    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    4.6054    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    2.7761    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    3.6369    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.6172   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.3536    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.6773    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -0.3252    4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -2.2893    5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -2.0721    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.5226    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.0194    5.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.3957    4.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.9091    5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    2.4102    5.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.3623    4.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.1315   -4.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.6703   -6.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.1669   -6.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.0489   -5.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 22  1  0
  5  6  1  0
 14 15  1  6
  6  8  2  0
 17 18  1  0
 41 39  1  0
 39 40  2  0
 39 38  1  0
  2  1  2  3
  4  9  1  0
  9 10  1  0
  3  2  1  0
 41 42  1  0
  2 16  1  0
 22 23  1  6
 16 14  1  0
 30 31  1  0
 14  9  1  0
 26 27  1  0
 10 11  1  0
 14 30  1  0
 11 13  2  0
 24 22  1  0
 11 12  1  0
 30 29  1  0
 31 32  1  0
 22 41  1  0
 32 34  1  0
 29 28  1  0
 34 36  1  0
  4  3  1  0
 34 35  1  0
 28 26  1  0
 32 33  2  0
 18 19  1  0
 26 25  2  0
 19 20  1  0
 25 24  1  0
 19 21  2  0
  6  7  1  0
 36 37  1  0
  4  5  1  0
 24 38  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 41 83  1  1
 24 64  1  1
  4 47  1  6
  3 45  1  0
  3 46  1  0
 16 58  1  6
  9 51  1  1
 30 73  1  6
 29 71  1  0
 29 72  1  0
 28 69  1  0
 28 70  1  0
 25 65  1  0
 17 59  1  1
 15 55  1  0
 15 56  1  0
 15 57  1  0
  1 43  1  0
  1 44  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 23 63  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 34 74  1  6
 36 78  1  0
 36 79  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
M  END


  Mrv1652306202122263D          

 86 88  0  0  0  0            999 V2000
    1.4114   -1.6828   -4.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.6788   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -2.9402   -2.7683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1138   -3.3081   -1.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0174   -4.3987   -1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -5.1813    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -6.2332    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -5.0649    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -2.0988   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7941   -1.7124   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -2.2126    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.6390    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -3.0264    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.8461   -0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9770   -1.2370   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -0.4408   -2.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1261    0.2843   -2.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9726   -0.6111   -3.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.5226   -3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -1.5233   -4.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    0.2622   -2.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    1.6428   -3.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3607    2.1243   -3.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    2.7474   -2.6245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9942    3.3622   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    3.4190   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    4.1636    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    2.8694    0.5853 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1210    1.5288    0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1492    0.3359    0.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2809   -0.1446    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    0.0124    2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    0.4523    2.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -0.4412    3.8788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7714   -1.9144    4.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    0.4103    4.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6301    1.8561    4.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    3.7447   -3.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.1119   -4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    3.6674   -5.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    1.6375   -4.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9983    1.0998   -5.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.5739   -4.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.8093   -4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.8461   -3.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -3.7908   -3.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -3.6634   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -6.7503    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -6.9574   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -5.7718    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.4002    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648   -1.9437    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.5474    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508   -2.0148   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.5406    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.0620   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.4040   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    0.2769   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.4969   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -2.5344   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -1.3909   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.3660   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    1.9151   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    2.4277   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.8675   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    3.4821    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    4.9763    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    4.6054    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    2.7761    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927    3.6369    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.6172   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.3536    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.6773    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -0.3252    4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -2.2893    5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -2.0721    3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.5226    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.0194    5.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.3957    4.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.9091    5.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    2.4102    5.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.3623    4.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.1315   -4.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.6703   -6.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.1669   -6.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.0489   -5.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  6  0  0  0
  6  8  2  0  0  0  0
 17 18  1  0  0  0  0
 41 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 38  1  0  0  0  0
  2  1  2  3  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
 41 42  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  6  0  0  0
 16 14  1  0  0  0  0
 30 31  1  0  0  0  0
 14  9  1  0  0  0  0
 26 27  1  0  0  0  0
 10 11  1  0  0  0  0
 14 30  1  0  0  0  0
 11 13  2  0  0  0  0
 24 22  1  0  0  0  0
 11 12  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
 22 41  1  0  0  0  0
 32 34  1  0  0  0  0
 29 28  1  0  0  0  0
 34 36  1  0  0  0  0
  4  3  1  0  0  0  0
 34 35  1  0  0  0  0
 28 26  1  0  0  0  0
 32 33  2  0  0  0  0
 18 19  1  0  0  0  0
 26 25  2  0  0  0  0
 19 20  1  0  0  0  0
 25 24  1  0  0  0  0
 19 21  2  0  0  0  0
  6  7  1  0  0  0  0
 36 37  1  0  0  0  0
  4  5  1  0  0  0  0
 24 38  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
 41 83  1  1  0  0  0
 24 64  1  1  0  0  0
  4 47  1  6  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
 16 58  1  6  0  0  0
  9 51  1  1  0  0  0
 30 73  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 25 65  1  0  0  0  0
 17 59  1  1  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 23 63  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 34 74  1  6  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037549

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O11/c1-10-16(3)28(35)41-23-12-11-15(2)13-24-31(37,18(5)29(36)42-24)27(40-21(8)34)25-17(4)14-22(38-19(6)32)26(30(23,25)9)39-20(7)33/h13,16,18,22-27,37H,4,10-12,14H2,1-3,5-9H3/b15-13-/t16-,18+,22+,23+,24+,25+,26+,27+,30-,31+/m1/s1

> <INCHI_KEY>
WRNKLTAGBFYITD-KBBPVCBDSA-N

> <FORMULA>
C31H44O11

> <MOLECULAR_WEIGHT>
592.682

> <EXACT_MASS>
592.288362237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.033010962422395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,7S,8Z,12S,13S,14R,15S)-2,14,15-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0256205913333325

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349991275511396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.957913816091314

> <JCHEM_POLAR_SURFACE_AREA>
151.73

> <JCHEM_REFRACTIVITY>
147.42510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,7S,8Z,12S,13S,14R,15S)-2,14,15-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    1.4114   -1.6828   -4.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -1.6788   -3.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -2.9402   -2.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1056   -1.3660   -3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7389    2.4277   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.8675   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6742   -0.3252    4.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -2.2893    5.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7092    1.1315   -4.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.6703   -6.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.1669   -6.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    0.0489   -5.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 82  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.411  -1.683  -4.117  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.504  -1.679  -3.126  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.261  -2.940  -2.768  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.114  -3.308  -1.290  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.017  -4.399  -1.010  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.666  -5.181   0.051  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.707  -6.233   0.283  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.362  -5.065   0.703  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.401  -2.099  -0.363  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.794  -1.712  -0.470  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.655  -2.213   0.461  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.023  -1.639   0.265  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.370  -3.026   1.328  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.477  -0.846  -0.720  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.977  -1.237  -0.511  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.247  -0.441  -2.252  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.126   0.284  -2.597  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.973  -0.611  -3.373  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.318  -0.523  -3.193  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.026  -1.523  -4.051  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.872   0.262  -2.434  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.025   1.643  -3.372  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.361   2.124  -3.674  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.256   2.747  -2.624  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.994   3.362  -1.470  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.699   3.419  -0.154  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.649   4.164   0.764  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.508   2.869   0.585  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.121   1.529   0.167  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.149   0.336   0.275  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.281  -0.145   1.641  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.784   0.012   2.478  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.876   0.452   2.149  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.410  -0.441   3.879  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.771  -1.914   4.034  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.111   0.410   4.948  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.630   1.856   4.954  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.027   3.745  -3.628  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.060   3.112  -4.839  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.410   3.667  -5.869  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.255   1.638  -4.693  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.998   1.100  -5.906  0.00  0.00           C+0
HETATM   43  H   UNK     0       1.599  -2.574  -4.711  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.005  -0.809  -4.367  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.320  -2.846  -3.022  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.085  -3.791  -3.371  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.913  -3.663  -1.143  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.495  -6.750   1.223  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.687  -6.957  -0.535  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.694  -5.772   0.362  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.187  -2.400   0.670  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.665  -1.944   1.096  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.972  -0.547   0.257  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.451  -2.015  -0.668  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.165  -1.541   0.525  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.302  -2.062  -1.150  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.649  -0.404  -0.742  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.044   0.277  -2.473  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.659   0.497  -1.671  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.792  -2.534  -3.710  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.733  -1.391  -5.095  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.106  -1.366  -3.973  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.954   1.915  -2.921  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.739   2.428  -2.332  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.908   3.868  -1.794  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.056   3.482   1.518  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.121   4.976   1.274  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.496   4.605   0.228  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.251   2.776   1.649  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.293   3.637   0.545  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.562   1.617  -0.822  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.974   1.354   0.838  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.872   0.677   0.111  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.674  -0.325   4.004  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.468  -2.289   5.017  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.850  -2.072   3.927  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.270  -2.523   3.273  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.918  -0.019   5.939  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.197   0.396   4.801  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.452   1.909   5.110  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.116   2.410   5.763  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.868   2.362   4.013  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.709   1.131  -4.593  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.908   1.670  -6.121  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.366   1.167  -6.798  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.269   0.049  -5.774  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4   45   46                                             
CONECT    4    9    3    5   47                                             
CONECT    5    6    4                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6   48   49   50                                             
CONECT    8    6                                                            
CONECT    9    4   10   14   51                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11   52   53   54                                             
CONECT   13   11                                                            
CONECT   14   15   16    9   30                                             
CONECT   15   14   55   56   57                                             
CONECT   16   17    2   14   58                                             
CONECT   17   16   22   18   59                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   60   61   62                                             
CONECT   21   19                                                            
CONECT   22   17   23   24   41                                             
CONECT   23   22   63                                                       
CONECT   24   22   25   38   64                                             
CONECT   25   26   24   65                                                  
CONECT   26   27   28   25                                                  
CONECT   27   26   66   67   68                                             
CONECT   28   29   26   69   70                                             
CONECT   29   30   28   71   72                                             
CONECT   30   31   14   29   73                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   36   35   74                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   37   78   79                                             
CONECT   37   36   80   81   82                                             
CONECT   38   39   24                                                       
CONECT   39   41   40   38                                                  
CONECT   40   39                                                            
CONECT   41   39   42   22   83                                             
CONECT   42   41   84   85   86                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₁₁

Average Mass

592.6820 Da

Monoisotopic Mass

592.28836 Da

IUPAC Name

(1R,2S,3S,4R,7S,8Z,12S,13S,14R,15S)-2,14,15-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl (2R)-2-methylbutanoate

Traditional Name

(1R,2S,3S,4R,7S,8Z,12S,13S,14R,15S)-2,14,15-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-12-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H44O11/c1-10-16(3)28(35)41-23-12-11-15(2)13-24-31(37,18(5)29(36)42-24)27(40-21(8)34)25-17(4)14-22(38-19(6)32)26(30(23,25)9)39-20(7)33/h13,16,18,22-27,37H,4,10-12,14H2,1-3,5-9H3/b15-13-/t16-,18+,22+,23+,24+,25+,26+,27+,30-,31+/m1/s1

InChI Key

WRNKLTAGBFYITD-KBBPVCBDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella juncea	-	KNApSAcK
Junceella juncea (Ellisellidae)	JEOL database	Sung, P.-J.,et al, Chem. Pharm. Bull. 56, 1276 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	3.03	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.43 m³·mol⁻¹	ChemAxon
Polarizability	61.03 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Sung, P.-J.,et al. (2008). Sung, P.-J.,et al, Chem. Pharm. Bull. 56, 1276 (2008). Chem. Pharm. Bull..

Showing NP-Card for junceol G (NP0037549)

MOL for NP0037549 (junceol G)

3D MOL for NP0037549 (junceol G)

3D SDF for NP0037549 (junceol G)

3D-SDF for NP0037549 (junceol G)

PDB for NP0037549 (junceol G)

3D PDB for NP0037549 (junceol G)

SMILES for NP0037549 (junceol G)

INCHI for NP0037549 (junceol G)

Structure for NP0037549 (junceol G)

3D Structure for NP0037549 (junceol G)