NP-MRD: Showing NP-Card for IB-00208 (NP0004602)

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Record Information

Version

2.0

Created at

2020-12-09 02:02:58 UTC

Updated at

2021-07-15 16:49:38 UTC

NP-MRD ID

NP0004602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

IB-00208

Provided By

NPAtlas

Description

IB-00208 is found in Actinomadura. IB-00208 was first documented in 2003 (PMID: 12760677). Based on a literature review very few articles have been published on 16-hydroxy-10,13-dimethoxy-5-[(4-methoxy-3,5,6-trimethyloxan-2-yl)oxy]-3-methyl-1,3,4,8,14,15-hexahydro-2,9-dioxahexaphene-1,8,14,15-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

 82 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -4.4591    3.8804   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    3.7576   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    4.3845   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    1.9602   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.6851    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    3.0267    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    3.0584    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -4.0653    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -4.0751   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -5.8953    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -4.4127    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -5.5032   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -3.4680    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.4747    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 22 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 36 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 15  3  1  0
 40 18  1  0
 15  9  2  0
 39 21  1  0
 41 12  1  0
 33 24  1  0
 48 35  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
 19 57  1  0
 20 58  1  0
 24 59  1  6
 26 60  1  6
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  6
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  1
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  6
 34 73  1  0
 34 74  1  0
 34 75  1  0
 38 76  1  0
 46 77  1  6
 47 78  1  0
 47 79  1  0
 47 80  1  0
 48 81  1  0
 48 82  1  0
M  END


  Mrv1652307012117533D          

 82 88  0  0  0  0            999 V2000
    8.7221    4.4146   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    3.5519   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    2.1772   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    1.6174   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049    0.2374   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -0.5636   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -1.9331   -0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -2.5961   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478    0.0072   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -0.7312   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -1.9678   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -0.1095    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    1.2462    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.9370    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    1.3753   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.8968    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    3.1510    0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    1.1586    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    1.7952    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.0860    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -0.2943    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -0.9740    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.2703    1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    0.0959    0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1225   -0.2015    1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -0.0297    0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2448    0.7755    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    0.6671   -0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2912    1.1532   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    1.8583   -0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464    2.3399   -1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    3.6231   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    1.5748    0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1978    2.3760    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.3496    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -3.0329    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -2.3518    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -3.1105    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.9925    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -0.2449    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -0.9093    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.0994    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.4930    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -5.1829    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -5.0971    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.3184    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3408   -5.0962    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -3.1022    1.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6194    3.9828    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    5.3728    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    4.7295   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440    2.1904   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735   -0.1913   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194   -2.0931   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.6284   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232   -2.6243   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    2.8789    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.6053    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -0.3828   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719   -1.0356    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2418    0.2846    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2672    1.8347    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.7994    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461   -0.0711   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319    0.6109   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099    0.9162   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4540    2.2213   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    2.6772   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    3.8804   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    3.7576   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    4.3845   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    1.9602   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.6851    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    3.0267    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    3.0584    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -4.0653    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -4.0751   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -5.8953    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -4.4127    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -5.5032   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -3.4680    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.4747    1.3028 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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 15  3  1  0  0  0  0
 40 18  1  0  0  0  0
 15  9  2  0  0  0  0
 39 21  1  0  0  0  0
 41 12  1  0  0  0  0
 33 24  1  0  0  0  0
 48 35  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 24 59  1  6  0  0  0
 26 60  1  6  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  6  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  1  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  6  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 38 76  1  0  0  0  0
 46 77  1  6  0  0  0
 47 78  1  0  0  0  0
 47 79  1  0  0  0  0
 47 80  1  0  0  0  0
 48 81  1  0  0  0  0
 48 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C2=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[H])C2=C([H])C([H])=C3C(=O)C4=C(C(=O)C5=C(O4)C(OC([H])([H])[H])=C([H])C([H])=C5OC([H])([H])[H])C(=O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H34O12/c1-13-12-19-24(35(41)45-13)28(38)23-18(32(19)48-36-15(3)31(44-7)14(2)16(4)46-36)9-8-17-22(23)29(39)26-30(40)25-20(42-5)10-11-21(43-6)33(25)47-34(26)27(17)37/h8-11,13-16,31,36,38H,12H2,1-7H3/t13-,14+,15+,16-,31-,36+/m0/s1

> <INCHI_KEY>
VOUCFZRNPMNYDQ-UHFFFAOYSA-N

> <FORMULA>
C36H34O12

> <MOLECULAR_WEIGHT>
658.656

> <EXACT_MASS>
658.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
70.50759734366378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-16-hydroxy-10,13-dimethoxy-5-{[(2R,3R,4S,5R,6S)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy}-3-methyl-1,3,4,8,14,15-hexahydro-2,9-dioxahexaphene-1,8,14,15-tetrone

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.262903054333332

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.727059143802958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8005516299078024

> <JCHEM_POLAR_SURFACE_AREA>
153.12

> <JCHEM_REFRACTIVITY>
171.11970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-16-hydroxy-10,13-dimethoxy-5-{[(2R,3R,4S,5R,6S)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy}-3-methyl-3,4-dihydro-2,9-dioxahexaphene-1,8,14,15-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    8.7221    4.4146   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6332    3.5519   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    2.1772   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    1.6174   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049    0.2374   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675   -0.5636   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -1.9331   -0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -2.5961   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478    0.0072   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -0.7312   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -1.9678   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -0.1095    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    1.2462    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.9370    0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    1.3753   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.8968    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    3.1510    0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6122    1.7952    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.0860    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7368   -0.9740    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.2703    1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882    0.0959    0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1225   -0.2015    1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -0.0297    0.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2448    0.7755    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    0.6671   -0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2912    1.1532   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    1.8583   -0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5464    2.3399   -1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    3.6231   -2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    1.5748    0.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1978    2.3760    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.3496    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -3.0329    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -2.3518    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -3.1105    0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.9925    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -0.2449    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -0.9093    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -2.0994    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.4930    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -5.1829    0.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -5.0971    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -4.3184    0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3408   -5.0962    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -3.1022    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194    3.9828    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302    5.3728    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    4.7295   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8440    2.1904   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735   -0.1913   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194   -2.0931   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.6284   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232   -2.6243   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    2.8789    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.6053    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -0.3828   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719   -1.0356    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2418    0.2846    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2672    1.8347    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    0.7994    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461   -0.0711   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319    0.6109   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099    0.9162   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4540    2.2213   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    2.6772   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    3.8804   -3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    3.7576   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    4.3845   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    1.9602   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    1.6851    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    3.0267    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    3.0584    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -4.0653    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -4.0751   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -5.8953    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -4.4127    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -5.5032   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -3.4680    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.4747    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
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 16 18  1  0
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 31 32  1  0
 30 33  1  0
 33 34  1  0
 22 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 47 79  1  0
 47 80  1  0
 48 81  1  0
 48 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.722   4.415  -0.278  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.633   3.552  -0.161  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.707   2.177  -0.303  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.934   1.617  -0.581  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.005   0.237  -0.725  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.867  -0.564  -0.592  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.937  -1.933  -0.734  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.169  -2.596  -1.022  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.648   0.007  -0.314  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.468  -0.731  -0.167  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.513  -1.968  -0.292  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.275  -0.110   0.111  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.286   1.246   0.238  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.412   1.937   0.096  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.568   1.375  -0.170  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.023   1.897   0.532  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.994   3.151   0.656  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.792   1.159   0.690  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.612   1.795   0.964  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.540   1.086   1.107  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.564  -0.294   0.979  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.737  -0.974   1.155  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.906  -0.270   1.413  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.888   0.096   0.500  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.122  -0.202   1.101  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.209  -0.030   0.299  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.245   0.776   1.095  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.936   0.667  -0.991  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.291   1.153  -1.524  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.060   1.858  -0.793  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.546   2.340  -1.996  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.939   3.623  -2.288  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.935   1.575   0.224  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.198   2.376   1.488  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.747  -2.350   1.064  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.593  -3.033   0.793  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.627  -2.352   0.604  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.698  -3.111   0.344  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.627  -0.993   0.699  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.802  -0.245   0.556  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.046  -0.909   0.263  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.197  -2.099   0.122  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.677  -4.493   0.674  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.323  -5.183   0.432  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.935  -5.097   0.842  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.092  -4.318   0.456  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.341  -5.096   0.801  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.022  -3.102   1.311  0.00  0.00           C+0
HETATM   49  H   UNK     0       9.619   3.983   0.250  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.530   5.373   0.286  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.942   4.729  -1.310  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.844   2.190  -0.694  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.973  -0.191  -0.942  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.719  -2.093  -1.860  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.883  -3.628  -1.315  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.823  -2.624  -0.142  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.647   2.879   1.060  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.441   1.605   1.360  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.764  -0.383  -0.499  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.672  -1.036   0.087  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.242   0.285   1.055  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.267   1.835   0.784  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.968   0.799   2.190  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.546  -0.071  -1.717  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.132   0.611  -1.011  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.410   0.916  -2.599  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.454   2.221  -1.294  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.679   2.677  -0.374  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.459   3.880  -3.272  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.018   3.758  -2.444  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.571   4.385  -1.572  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.013   1.960  -0.266  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.384   1.685   2.320  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.338   3.027   1.753  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.063   3.058   1.330  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.884  -4.065   0.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.041  -4.075  -0.617  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.059  -5.895   1.521  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.088  -4.413   1.293  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.826  -5.503  -0.113  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.900  -3.468   2.382  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.893  -2.475   1.303  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   54   55   56                                             
CONECT    9    6   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   41                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    3    9                                                  
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33   59                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   60                                             
CONECT   27   26   61   62   63                                             
CONECT   28   26   29   30   64                                             
CONECT   29   28   65   66   67                                             
CONECT   30   28   31   33   68                                             
CONECT   31   30   32                                                       
CONECT   32   31   69   70   71                                             
CONECT   33   30   34   24   72                                             
CONECT   34   33   73   74   75                                             
CONECT   35   22   36   48                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   76                                                       
CONECT   39   37   40   21                                                  
CONECT   40   39   41   18                                                  
CONECT   41   40   42   12                                                  
CONECT   42   41                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   77                                             
CONECT   47   46   78   79   80                                             
CONECT   48   46   35   81   82                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   38                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   47                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   48                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄O₁₂

Average Mass

658.6560 Da

Monoisotopic Mass

658.20503 Da

IUPAC Name

(3S)-16-hydroxy-10,13-dimethoxy-5-{[(2R,3R,4S,5R,6S)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy}-3-methyl-1,3,4,8,14,15-hexahydro-2,9-dioxahexaphene-1,8,14,15-tetrone

Traditional Name

(3S)-16-hydroxy-10,13-dimethoxy-5-{[(2R,3R,4S,5R,6S)-4-methoxy-3,5,6-trimethyloxan-2-yl]oxy}-3-methyl-3,4-dihydro-2,9-dioxahexaphene-1,8,14,15-tetrone

CAS Registry Number

Not Available

SMILES

COC1C(C)C(C)OC(OC2=C3CC(C)OC(=O)C3=C(O)C3=C2C=CC2=C3C(=O)C3=C(OC4=C(OC)C=CC(OC)=C4C3=O)C2=O)C1C

InChI Identifier

InChI=1S/C36H34O12/c1-13-12-19-24(35(41)45-13)28(38)23-18(32(19)48-36-15(3)31(44-7)14(2)16(4)46-36)9-8-17-22(23)29(39)26-30(40)25-20(42-5)10-11-21(43-6)33(25)47-34(26)27(17)37/h8-11,13-16,31,36,38H,12H2,1-7H3

InChI Key

VOUCFZRNPMNYDQ-UHFFFAOYSA-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
Actinomadura	NPAtlas	12760677

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	3.68	ALOGPS
logP	5.26	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	153.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.12 m³·mol⁻¹	ChemAxon
Polarizability	70.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000701

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Malet-Cascon L, Romero F, Espliego-Vazquez F, Gravalos D, Fernandez-Puentes JL: IB-00208, a new cytotoxic polycyclic xanthone produced by a marine-derived Actinomadura. I. Isolation of the strain, taxonomy and biological activites. J Antibiot (Tokyo). 2003 Mar;56(3):219-25. doi: 10.7164/antibiotics.56.219. [PubMed:12760677 ]

Showing NP-Card for IB-00208 (NP0004602)

MOL for NP0004602 (IB-00208)

3D MOL for NP0004602 (IB-00208)

3D SDF for NP0004602 (IB-00208)

3D-SDF for NP0004602 (IB-00208)

PDB for NP0004602 (IB-00208)

3D PDB for NP0004602 (IB-00208)

SMILES for NP0004602 (IB-00208)

INCHI for NP0004602 (IB-00208)

Structure for NP0004602 (IB-00208)

3D Structure for NP0004602 (IB-00208)