NP-MRD: Showing NP-Card for 17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol (NP0200521)

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Record Information

Version

2.0

Created at

2022-09-04 19:22:58 UTC

Updated at

2022-09-04 19:22:58 UTC

NP-MRD ID

NP0200521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol

Description

17-Methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]Icosa-9(14),10,12-triene-3,16-diol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol is found in Streptomyces griseus. Based on a literature review very few articles have been published on 17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]Icosa-9(14),10,12-triene-3,16-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221222D          

 30 35  0  0  0  0            999 V2000
    4.3302   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.9801    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.1565   -1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.7570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8391    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 11 29  1  0  0  0  0
 22 30  1  0  0  0  0
 19 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
    5.6154   -1.1117   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -0.7167   -1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.4026   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -2.4696    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -3.1719    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.8195    1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -1.7696    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.0684   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.0657   -0.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4001   -0.1185   -1.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.4276   -1.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5149    1.9408   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    2.2364   -0.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4256    3.6302    0.6735 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.2241    5.0693   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    3.5294    1.8925 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1099    0.9976    0.4161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1975    1.3363    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.2148    1.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0522   -1.2828    0.9220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9745   -1.5286    1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.7689    0.9803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7578   -0.2847    2.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.3136    2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.5340   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -0.6841   -1.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0522    0.3849   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -1.5579   -2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0777   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.4019    0.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1336   -0.6043   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.8845   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   -2.2011   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -2.7677    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -3.9967    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -3.3229    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.6265   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    2.4990   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    2.1167   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    2.4703   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    5.2367   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    5.9658    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    4.9070   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.3788    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.4317    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.6491   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.9643    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.9272    3.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -1.9471    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -1.8554    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -2.4744   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    1.3596   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    0.5634    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.1472   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -0.9717   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.7915   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.8010   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    1.3192    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  6
 26 29  1  0
 22 23  1  1
 23 24  1  0
 22 30  1  0
  8  3  2  0
 17  9  1  0
 30 19  1  0
 20  7  1  0
 11 29  1  6
 30 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  6
 12 38  1  0
 12 39  1  0
 13 40  1  6
 15 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  1
 20 46  1  6
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 30 58  1  1
M  CHG  2  14   1  16  -1
M  END


  Mrv1652309042221222D          

 30 35  0  0  0  0            999 V2000
    4.3302   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.9801    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.1565   -1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.7570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8391    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    2.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 11 29  1  0  0  0  0
 22 30  1  0  0  0  0
 19 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
NP0200521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC2=C1C1OC34CC([S+](C)[O-])C1(O)C1C2OC(CC(C)(O)C3)(OC)C41

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7S/c1-19(23)9-20-8-13(30(4)25)22(24)15-16(28-21(10-19,27-3)17(15)20)11-6-5-7-12(26-2)14(11)18(22)29-20/h5-7,13,15-18,23-24H,8-10H2,1-4H3

> <INCHI_KEY>
BNAIJPXWXSOOHM-UHFFFAOYSA-N

> <FORMULA>
C22H28O7S

> <MOLECULAR_WEIGHT>
436.52

> <EXACT_MASS>
436.155574416

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.29245925587979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1^{5,8}.0^{1,6}.0^{7,16}.0^{9,14}]icosa-9(14),10,12-triene-3,16-diol

> <JCHEM_LOGP>
-0.5531642280000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.79496636281867

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.744311878571569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.890200977668175

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
108.9825

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1^{5,8}.0^{1,6}.0^{7,16}.0^{9,14}]icosa-9(14),10,12-triene-3,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.083  -1.367   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.701  -0.688   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.599   0.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.878   1.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.776   3.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.394   3.922   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.114   3.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.217   1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.826   0.286   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.754  -0.028   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.813   0.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.509  -0.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.304  -0.754   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.406  -1.829   0.000  0.00  0.00           S+1
HETATM   15  C   UNK     0       4.025  -3.322   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.889  -1.413   0.000  0.00  0.00           O-1
HETATM   17  C   UNK     0       3.433   1.132   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.580   2.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.827   2.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.620   3.775   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.230   4.718   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.855   3.824   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.381   5.289   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.413   6.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.714   3.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.559   2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.706   3.464   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.755   1.466   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.774   1.076   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.385   2.371   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29   30                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13    9   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   30                                                  
CONECT   20   19    7   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25   30                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   11                                                       
CONECT   30   22   19   11                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Value	Source
17-Methanesulphinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1,.0,.0,.0,]icosa-9(14),10,12-triene-3,16-diol	Generator

Chemical Formula

C₂₂H₂₈O₇S

Average Mass

436.5200 Da

Monoisotopic Mass

436.15557 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C1OC34CC([S+](C)[O-])C1(O)C1C2OC(CC(C)(O)C3)(OC)C41

InChI Identifier

InChI=1S/C22H28O7S/c1-19(23)9-20-8-13(30(4)25)22(24)15-16(28-21(10-19,27-3)17(15)20)11-6-5-7-12(26-2)14(11)18(22)29-20/h5-7,13,15-18,23-24H,8-10H2,1-4H3

InChI Key

BNAIJPXWXSOOHM-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthofuran
Tetralin
Naphthalene
Furopyran
Anisole
Ketal
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Sulfoxide
Oxacycle
Sulfinyl compound
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162908532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol (NP0200521)

MOL for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

3D MOL for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

3D SDF for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

3D-SDF for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

PDB for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

3D PDB for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

SMILES for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

INCHI for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

Structure for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)

3D Structure for NP0200521 (17-methanesulfinyl-5,13-dimethoxy-3-methyl-19,20-dioxahexacyclo[13.3.1.1⁵,⁸.0¹,⁶.0⁷,¹⁶.0⁹,¹⁴]icosa-9(14),10,12-triene-3,16-diol)