NP-MRD: Showing NP-Card for Chloropestolide G (NP0011601)

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Record Information

Version

2.0

Created at

2021-01-05 21:14:05 UTC

Updated at

2021-07-15 17:09:24 UTC

NP-MRD ID

NP0011601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chloropestolide G

Provided By

NPAtlas

Description

Chloropestolide G is found in Pestalotiopsis fici.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

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M  END

     RDKit          3D

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 42 43  1  0
  8  6  1  0
 43 12  1  0
 43  6  1  0
 23 13  1  0
 41 29  1  0
 29 18  1  0
 40 33  1  0
  1 44  1  0
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  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  8 53  1  1
  9 54  1  1
 10 55  1  0
 11 56  1  0
 13 57  1  1
 14 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  1
 35 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 43 74  1  1
M  END


  Mrv1652306242116573D          

 74 80  0  0  0  0            999 V2000
   -5.7336    3.0012   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518    2.2944   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8278    2.3640    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763    1.6319    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    1.5792    0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7166    0.1263    0.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2989   -0.5241   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.9057    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1331   -2.2813    0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7725   -3.2145    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.4721    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.4841    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.8123    0.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1917   -2.9595   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -3.2360   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -4.3459   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.3511   -0.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6170   -0.9564   -0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0895   -0.9083   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.6513   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.1777   -3.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2464   -1.1096   -4.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.6446    0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1717    0.5684   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.5094   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    2.9715   -1.4882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.4001   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    2.3701   -1.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.1153   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7916   -0.2186   -1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    0.3619   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.4272   -1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.9116    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    1.4991    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    1.5338   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    2.0166    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    1.9484    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4932    4.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.3659    2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.8438    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.2611    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.7412   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -0.0960    0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1843    2.2529   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    3.5291   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    3.7666   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0251    1.1279    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    1.9974    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4327   -2.5293    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -2.8835   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -3.5104    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.2569    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -3.5553   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -4.6695   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -4.0508   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -5.2581   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -2.5762   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.3978    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2873   -3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -2.1171   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.9975   -4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.3470    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017    1.9601    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    2.4624    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    3.6080    4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    2.2543    4.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    2.1606    4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.3058    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.3220    1.6626 H   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  2  3  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 42 43  1  0  0  0  0
  8  6  1  0  0  0  0
 43 12  1  0  0  0  0
 43  6  1  0  0  0  0
 23 13  1  0  0  0  0
 41 29  1  0  0  0  0
 29 18  1  0  0  0  0
 40 33  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
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  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
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 35 68  1  0  0  0  0
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 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 43 74  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]3(OC2=C([H])C(=C1[H])C([H])([H])[H])C(=O)C(Cl)=C1O[C@]2([H])C(=C([H])[C@]([H])(O[H])[C@]4([H])O[C@]24C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])[C@@]3(C(=O)C([H])([H])O[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H31ClO10/c1-13(2)5-6-31-27-17(10-19(36)28(31)42-31)16-7-15(4)11-30(21(37)12-34)23(16)25(40-27)24(33)26(38)32(30)41-20-9-14(3)8-18(35)22(20)29(39)43-32/h5,7-10,16,19,23,27-28,34-36H,6,11-12H2,1-4H3/t16-,19+,23-,27-,28+,30-,31-,32+/m1/s1

> <INCHI_KEY>
SGULPRUTVAZIBI-JNWNPIBRSA-N

> <FORMULA>
C32H31ClO10

> <MOLECULAR_WEIGHT>
611.04

> <EXACT_MASS>
610.1605749

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
62.190391334796516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,4'S,5'S,7'R,8'R,14'S,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-4H-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.324761386666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.467002758573024

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.794221423037836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3033704148796446

> <JCHEM_POLAR_SURFACE_AREA>
152.11999999999998

> <JCHEM_REFRACTIVITY>
156.10669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,4'S,5'S,7'R,8'R,14'S,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
   -5.7336    3.0012   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518    2.2944   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8278    2.3640    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763    1.6319    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    1.5792    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.1263    0.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2989   -0.5241   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.9057    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1331   -2.2813    0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7725   -3.2145    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.4721    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.4841    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.8123    0.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1917   -2.9595   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -3.2360   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -4.3459   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.3511   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.9564   -0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0895   -0.9083   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.6513   -2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -1.1777   -3.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -1.1096   -4.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.6446    0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1717    0.5684   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.5094   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    2.9715   -1.4882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.4001   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7916   -0.2186   -1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    0.3619   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.4272   -1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    0.9116    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    1.4991    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    1.5338   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    2.0166    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    1.9484    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4932    4.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.3659    2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.8438    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.2611    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.7412   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -0.0960    0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1843    2.2529   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2023    1.4295    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251    1.1279    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    1.9974    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1897   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743   -0.7436    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -2.5293    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -2.8835   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -3.5104    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.2569    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -3.5553   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -4.6695   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -4.0508   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -5.2581   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -2.5762   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.3978    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2873   -3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -2.1171   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.9975   -4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.3470    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017    1.9601    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    2.4624    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    3.6080    4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    2.2543    4.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    2.1606    4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.3058    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.3220    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
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 17 18  1  0
 18 19  1  6
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
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 25 27  1  0
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 29 30  1  6
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 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
  8  6  1  0
 43 12  1  0
 43  6  1  0
 23 13  1  0
 41 29  1  0
 29 18  1  0
 40 33  1  0
  1 44  1  0
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  3 47  1  0
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  4 50  1  0
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  8 53  1  1
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 23 67  1  1
 35 68  1  0
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 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 43 74  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.734   3.001  -1.227  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.352   2.294  -0.077  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.828   2.364   0.092  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.576   1.632   0.751  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.107   1.579   0.558  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.717   0.126   0.377  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.299  -0.524  -0.707  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.600  -0.906   0.599  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.133  -2.281   0.960  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.773  -3.215   0.119  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.672  -2.472   0.778  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.815  -1.484   0.634  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.372  -1.812   0.459  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.192  -2.959  -0.476  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.033  -3.236  -0.887  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.339  -4.346  -1.809  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.125  -2.351  -0.390  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.617  -0.956  -0.721  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.089  -0.908  -2.117  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.079  -0.651  -2.353  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.986  -1.178  -3.272  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.246  -1.110  -4.468  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.500  -0.645   0.245  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.172   0.568  -0.296  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.588   1.509  -0.831  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -0.161   2.971  -1.488  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       2.032   1.400  -0.915  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.720   2.370  -1.294  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.656   0.115  -0.540  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.792  -0.219  -1.302  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.031   0.362  -0.966  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.978   0.427  -1.761  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.222   0.912   0.368  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.407   1.499   0.779  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.429   1.534  -0.181  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.572   2.017   2.049  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.519   1.948   2.946  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.642   2.493   4.335  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.333   1.366   2.551  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.176   0.844   1.260  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.003   0.261   0.849  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.536   0.741  -0.259  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.245  -0.096   0.647  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.184   2.253  -1.842  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.506   3.529  -1.836  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.020   3.767  -0.815  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.320   2.635  -0.865  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.028   3.193   0.793  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.202   1.430   0.520  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.025   1.128   1.577  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.653   1.997   1.481  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.828   2.190  -0.324  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.674  -0.744   0.884  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.433  -2.529   1.988  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.647  -2.884  -0.798  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.329  -3.510   0.772  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.061  -2.257   1.471  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.060  -3.555  -0.812  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.401  -4.670  -1.758  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.162  -4.051  -2.864  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.748  -5.258  -1.538  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.093  -2.576  -0.835  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.182  -2.398   0.723  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.669  -0.287  -3.331  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.539  -2.117  -3.207  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.224  -1.998  -4.910  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.039  -0.347   1.203  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.302   1.960   0.103  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.499   2.462   2.332  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.574   3.608   4.255  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.626   2.254   4.781  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.786   2.161   4.930  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.506   1.306   3.237  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.056   0.322   1.663  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50                                                  
CONECT    5    4    6   51   52                                             
CONECT    6    5    7    8   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9    6   53                                             
CONECT    9    8   10   11   54                                             
CONECT   10    9   55                                                       
CONECT   11    9   12   56                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   23   57                                             
CONECT   14   13   15   58                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   62   63                                             
CONECT   18   17   19   23   29                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   64   65                                             
CONECT   22   21   66                                                       
CONECT   23   18   24   13   67                                             
CONECT   24   23   25   42                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41   18                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   68                                                       
CONECT   36   34   37   69                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   70   71   72                                             
CONECT   39   37   40   73                                                  
CONECT   40   39   41   33                                                  
CONECT   41   40   29                                                       
CONECT   42   24   43                                                       
CONECT   43   42   12    6   74                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   43                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
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   -6.3518    2.2944   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5763    1.6319    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    1.5792    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.1263    0.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2989   -0.5241   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -0.9057    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1331   -2.2813    0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7725   -3.2145    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.4721    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.4841    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.8123    0.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1917   -2.9595   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -3.2360   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -4.3459   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6170   -0.9564   -0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5884    1.5094   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7916   -0.2186   -1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2221    0.9116    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    1.4991    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    1.5338   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    2.0166    2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    1.9484    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4932    4.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.3659    2.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.8438    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.2611    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2446   -0.0960    0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1843    2.2529   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2023    1.4295    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251    1.1279    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    1.9974    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1897   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743   -0.7436    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -2.5293    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -2.8835   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -3.5104    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.2569    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -3.5553   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -4.6695   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -4.0508   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -5.2581   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -2.5762   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.3978    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2873   -3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -2.1171   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.9975   -4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.3470    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017    1.9601    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    2.4624    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    3.6080    4.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    2.2543    4.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    2.1606    4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.3058    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.3220    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8  6  1  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
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  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
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 43 74  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₁ClO₁₀

Average Mass

611.0400 Da

Monoisotopic Mass

610.16057 Da

IUPAC Name

(1'S,2R,4'S,5'S,7'R,8'R,14'S,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-4H-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

Traditional Name

(1'S,2R,4'S,5'S,7'R,8'R,14'S,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C1[C@H]2OC2=C(Cl)C(=O)[C@]3(OC(=O)C4=C(O3)C=C(C)C=C4O)[C@]3(CC(C)=C[C@H]1[C@H]23)C(=O)CO

InChI Identifier

InChI=1S/C32H31ClO10/c1-13(2)5-6-31-27-17(10-19(36)28(31)42-31)16-7-15(4)11-30(21(37)12-34)23(16)25(40-27)24(33)26(38)32(30)41-20-9-14(3)8-18(35)22(20)29(39)43-32/h5,7-10,16,19,23,27-28,34-36H,6,11-12H2,1-4H3/t16-,19+,23-,27-,28+,30-,31-,32+/m1/s1

InChI Key

SGULPRUTVAZIBI-JNWNPIBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pestalotiopsis fici	NPAtlas	23489375

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	3.33	ALOGPS
logP	4.32	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.11 m³·mol⁻¹	ChemAxon
Polarizability	62.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Chloropestolide G (NP0011601)

MOL for NP0011601 (Chloropestolide G)

3D MOL for NP0011601 (Chloropestolide G)

3D SDF for NP0011601 (Chloropestolide G)

3D-SDF for NP0011601 (Chloropestolide G)

PDB for NP0011601 (Chloropestolide G)

3D PDB for NP0011601 (Chloropestolide G)

SMILES for NP0011601 (Chloropestolide G)

INCHI for NP0011601 (Chloropestolide G)

Structure for NP0011601 (Chloropestolide G)

3D Structure for NP0011601 (Chloropestolide G)