NP-MRD: Showing NP-Card for juncin O (NP0027573)

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Record Information

Version

2.0

Created at

2021-06-19 19:41:48 UTC

Updated at

2021-06-29 23:53:46 UTC

NP-MRD ID

NP0027573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

juncin O

Provided By

JEOL Database JEOL Logo

Description

juncin O is found in Junceella juncea. juncin O was first documented in 2004 (Qi, S.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121413D          

 91 94  0  0  0  0            999 V2000
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M  ISO  1  21  17
M  END

     RDKit          3D

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    2.5728   -0.5157   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -2.7758    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -3.8064    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -3.7371    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.8025    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.2854   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    3.2873   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    3.1159   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    1.8125   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2318   -0.2435    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0
  4  5  1  0
 31 32  1  0
 28 29  1  0
 10 11  1  1
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 31 28  1  0
 13 14  1  0
 28 12  1  0
 22 23  2  0
  4  3  2  0
 20 21  1  0
 25 26  1  0
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 26  2  1  0
 14 15  1  0
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 15 16  1  0
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 10 12  1  0
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 36 31  1  0
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 29 30  1  0
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 18 19  1  1
 25 24  1  0
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 10  5  1  0
 38 40  1  0
 26 27  1  0
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 13 18  1  0
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 29 72  1  0
 29 73  1  0
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 44 88  1  1
 13 61  1  6
  5 53  1  6
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 26 71  1  6
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 25 70  1  6
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 11 59  1  0
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 40 80  1  0
 41 81  1  1
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  ISO  1  21  17
M  END


  Mrv1652306192121413D          

 91 94  0  0  0  0            999 V2000
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    4.0718    1.0564    2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2407   -0.6050    3.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4792   -2.2100   -1.7094 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5579   -3.8064    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
  4  5  1  0  0  0  0
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 22 23  2  0  0  0  0
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 26  2  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
  7  9  2  0  0  0  0
 22 24  1  0  0  0  0
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 10  5  1  0  0  0  0
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 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 26 71  1  6  0  0  0
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 41 81  1  1  0  0  0
 42 82  1  0  0  0  0
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 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  ISO  1  21  17
M  END
> <DATABASE_ID>
NP0027573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)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])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])[17C]([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10-/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1/i4+5

> <INCHI_KEY>
ISFPRQNTHBRRDU-OBDBFLSXSA-N

> <FORMULA>
C33H43ClO14

> <MOLECULAR_WEIGHT>
704.15

> <EXACT_MASS>
703.2567175

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.97136398807032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4'-(17C)methyl-13'-methyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-15'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.690133043999999

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.36752205476813

> <JCHEM_PKA_STRONGEST_BASIC>
-3.950245853244419

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
161.8232

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4'-(17C)methyl-13'-methyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-15'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
    3.8006    2.2455    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.0564    2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.1655    3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -0.6050    3.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.0382    2.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0789   -0.0785    3.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    1.0389    4.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.7005    5.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.1563    4.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.6773    1.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3652   -2.2187    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -0.2320    0.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241   -0.2385   -0.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0499   -1.2653    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -2.0134   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -3.1548    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.7749   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    1.1803   -0.0989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3130    1.9934    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    1.9297   -1.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8571    2.5676   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    2.9763   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    4.0056   -1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    2.6121   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    1.2404    0.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0293    0.8316    1.6979 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6572    1.4940    2.0963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -0.9265   -1.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4792   -2.2100   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.9314   -2.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -0.5521   -1.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5188    0.8545   -1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    1.2654   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    2.7284   -2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    0.5625   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -0.8737    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4124   -0.4103    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -1.2592   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -2.3672   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -0.6518   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211   -0.5400    1.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5086    0.2834    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585   -1.9185    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -0.2629    1.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3236    1.1835    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.7936    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    3.2743    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    1.2297    3.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    2.3368    4.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    3.1640    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.8222    3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.5753    3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    1.0916    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.1606    5.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.6238    6.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.0986    6.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -2.7764    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -2.5106    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5952    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    0.8150   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.5157   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -2.7758    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -3.8064    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -3.7371    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.8025    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.2854   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    3.2873   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    3.1159   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    1.8125   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    0.6369   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -0.2435    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -2.7107   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -2.8830   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.1282   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    3.0633   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    3.2936   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    2.9066   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -1.9604    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    0.3337   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4087   -1.2620   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4668   -0.0231    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053   -0.1883    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3424    1.2888    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631    0.3906    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959   -2.4908    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -2.5003    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291   -1.8230    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -0.6223    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    3.7688    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    3.6379    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    3.5126    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
  4  5  1  0
 31 32  1  0
 28 29  1  0
 10 11  1  1
 36 44  1  0
  5  6  1  0
 31 28  1  0
 13 14  1  0
 28 12  1  0
 22 23  2  0
  4  3  2  0
 20 21  1  0
 25 26  1  0
 12 60  1  6
 26  2  1  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
 10 44  1  0
 15 17  2  0
  2  1  2  0
 45 46  1  0
 25 18  1  0
 46 47  1  0
 10 12  1  0
 46 48  2  0
 32 33  1  0
 36 31  1  0
 33 34  1  0
 29 30  1  0
 33 35  2  0
  6  7  1  0
 18 20  1  0
  7  8  1  0
 20 22  1  0
  7  9  2  0
 22 24  1  0
 18 19  1  1
 25 24  1  0
 37 38  1  0
 10  5  1  0
 38 40  1  0
 26 27  1  0
 38 39  2  0
 12 13  1  0
 40 41  1  0
 44 45  1  0
 41 42  1  0
 13 18  1  0
 41 43  1  0
 28 30  1  6
 29 72  1  0
 29 73  1  0
 36 78  1  1
 31 74  1  6
 44 88  1  1
 13 61  1  6
  5 53  1  6
  4 52  1  0
 26 71  1  6
  3 51  1  0
  1 49  1  0
  1 50  1  0
 25 70  1  6
 20 66  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
 19 65  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  1
 42 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
M  ISO  1  21  17
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.801   2.245   3.419  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.072   1.056   2.856  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.505  -0.166   3.391  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.241  -0.605   3.312  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.988   0.038   2.756  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.079  -0.079   3.891  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.153   1.039   4.633  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.036   0.701   5.796  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.289   2.156   4.409  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.301  -0.677   1.502  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.365  -2.219   1.697  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.876  -0.232   0.071  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.424  -0.239  -0.232  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.050  -1.265   0.560  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.018  -2.013  -0.040  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.418  -3.155   0.843  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.507  -1.775  -1.133  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.093   1.180  -0.099  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.313   1.993   0.791  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.151   1.930  -1.451  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857   2.568  -1.933  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.199   2.976  -1.148  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.395   4.006  -1.771  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.907   2.612  -0.034  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.582   1.240   0.274  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.029   0.832   1.698  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       6.657   1.494   2.096  0.00  0.00          Cl+0
HETATM   28  C   UNK     0       0.034  -0.927  -1.029  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.479  -2.210  -1.709  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.619  -0.931  -2.342  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.437  -0.552  -1.048  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.519   0.855  -1.362  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.598   1.265  -2.075  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.481   2.728  -2.374  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.531   0.563  -2.433  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.048  -0.874   0.329  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.412  -0.410   0.406  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.347  -1.259  -0.104  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.106  -2.367  -0.565  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.724  -0.652  -0.013  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.221  -0.540   1.433  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.509   0.283   1.482  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.458  -1.919   2.053  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.239  -0.263   1.502  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.324   1.184   1.441  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.247   1.794   2.233  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.209   3.274   2.014  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.001   1.230   3.013  0.00  0.00           O+0
HETATM   49  H   UNK     0       3.121   2.337   4.263  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.255   3.164   3.059  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.239  -0.822   3.862  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.062  -1.575   3.779  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.141   1.092   2.529  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.921   0.161   5.451  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.367   1.624   6.280  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.478   0.099   6.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.133  -2.776   0.902  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.119  -2.511   2.636  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.389  -2.595   1.730  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.581   0.815  -0.048  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.573  -0.516  -1.279  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.811  -2.776   1.789  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.558  -3.806   1.018  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.200  -3.737   0.349  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.806   2.803   1.029  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.566   1.285  -2.237  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.455   3.287  -1.212  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.027   3.116  -2.866  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.094   1.813  -2.133  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.176   0.637  -0.427  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.232  -0.244   1.652  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.381  -2.711  -1.382  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.272  -2.883  -2.109  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.953  -1.128  -1.826  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.377   3.063  -2.904  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.398   3.294  -1.443  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.610   2.907  -3.011  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.041  -1.960   0.473  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.685   0.334  -0.493  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.409  -1.262  -0.615  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.467  -0.023   2.039  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.305  -0.188   0.897  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.342   1.289   1.081  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.863   0.391   2.513  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.196  -2.491   1.480  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.532  -2.500   2.091  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.829  -1.823   3.080  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.709  -0.622   2.426  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.807   3.769   2.785  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.181   3.638   2.095  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.624   3.513   1.033  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2   26    3    1                                                  
CONECT    3    4    2   51                                                  
CONECT    4    5    3   52                                                  
CONECT    5    4    6   10   53                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   54   55   56                                             
CONECT    9    7                                                            
CONECT   10   11   44   12    5                                             
CONECT   11   10   57   58   59                                             
CONECT   12   28   60   10   13                                             
CONECT   13   14   12   18   61                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   62   63   64                                             
CONECT   17   15                                                            
CONECT   18   25   20   19   13                                             
CONECT   19   18   65                                                       
CONECT   20   21   18   22   66                                             
CONECT   21   20   67   68   69                                             
CONECT   22   23   20   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   26   18   24   70                                             
CONECT   26   25    2   27   71                                             
CONECT   27   26                                                            
CONECT   28   29   31   12   30                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   28                                                       
CONECT   31   32   28   36   74                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   75   76   77                                             
CONECT   35   33                                                            
CONECT   36   37   44   31   78                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   79   80                                             
CONECT   41   40   42   43   81                                             
CONECT   42   41   82   83   84                                             
CONECT   43   41   85   86   87                                             
CONECT   44   36   10   45   88                                             
CONECT   45   46   44                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   89   90   91                                             
CONECT   48   46                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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 43 85  1  0
 43 86  1  0
 43 87  1  0
M  ISO  1  21  17
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃ClO₁₄

Average Mass

704.1500 Da

Monoisotopic Mass

703.25672 Da

IUPAC Name

(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'S,14'R,15'R,16'R)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4'-(17C)methyl-13'-methyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-15'-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)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])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])[17C]([H])([H])[H]

InChI Identifier

InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10-/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1/i4+5

InChI Key

ISFPRQNTHBRRDU-OBDBFLSXSA-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
Junceella juncea	JEOL database	Qi, S.-H., et al, J. Nat. Prod. 67, 1907 (2004)

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	3.1	ALOGPS
logP	1.69	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.82 m³·mol⁻¹	ChemAxon
Polarizability	67.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

Qi, S.-H., et al. (2004). Qi, S.-H., et al, J. Nat. Prod. 67, 1907 (2004). J. Nat. Prod..

Showing NP-Card for juncin O (NP0027573)

MOL for NP0027573 (juncin O)

3D MOL for NP0027573 (juncin O)

3D SDF for NP0027573 (juncin O)

3D-SDF for NP0027573 (juncin O)

PDB for NP0027573 (juncin O)

3D PDB for NP0027573 (juncin O)

SMILES for NP0027573 (juncin O)

INCHI for NP0027573 (juncin O)

Structure for NP0027573 (juncin O)

3D Structure for NP0027573 (juncin O)